E89
  Mrv0541 02241213362D          

 25 28  0  0  0  0            999 V2000
   -0.5986    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    2.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 21  2  0  0  0  0
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 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07704

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
UKRVQKUVWNDGMN-UHFFFAOYSA-N

> <FORMULA>
C18H17N5O2

> <MOLECULAR_WEIGHT>
335.3599

> <EXACT_MASS>
335.138224813

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041065018962947

> <JCHEM_AVERAGE_POLARIZABILITY>
35.536699058740254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-[2-(4-methoxyphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.162011243666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707987457529624

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.09461458474166

> <JCHEM_PKA_STRONGEST_BASIC>
3.7084331656027305

> <JCHEM_POLAR_SURFACE_AREA>
105.39000000000001

> <JCHEM_REFRACTIVITY>
95.90060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$