Mrv1652304272018502D          

 12 13  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005732

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=NC(=O)NC2=NC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)

> <INCHI_KEY>
UWQMDXWYFAFGOI-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O

> <MOLECULAR_WEIGHT>
162.152

> <EXACT_MASS>
162.054160829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.055780610788243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1,2-dihydropteridin-2-one

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.44052400566666655

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.048334820267456

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0073891565832227

> <JCHEM_POLAR_SURFACE_AREA>
67.24000000000001

> <JCHEM_REFRACTIVITY>
42.5853

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1H-pteridin-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005732

> <GENERIC_NAME>
Methylpteridinone

$$$$