Mrv1909 01022004292D          

 11 12  0  0  0  0            999 V2000
   -1.3492    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04104

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC(N)=C2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

> <INCHI_KEY>
FSASIHFSFGAIJM-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016952861778938834

> <JCHEM_AVERAGE_POLARIZABILITY>
14.47668525793151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3H-purin-6-amine

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.3073366643333334

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.30926607035143

> <JCHEM_PKA_STRONGEST_BASIC>
2.2635667056013506

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
41.495999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04104

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyladenine

> <SYNONYMS>
3-methyl-3H-adenine; 3-methyladenine; 6-amino-3-methylpurine

$$$$