S79
  Mrv0541 02241214082D          

 27 31  0  0  0  0            999 V2000
   -4.5852   -1.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -0.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 27  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4 24  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6 22  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 21  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08512

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=C(NCC1=CC=CC2=CC=CC=C12)N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)

> <INCHI_KEY>
MCEZMMDIEXECTI-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O

> <MOLECULAR_WEIGHT>
356.3806

> <EXACT_MASS>
356.138559164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006276024494051417

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86857150754731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[(naphthalen-1-yl)methyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.6542978236666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359576783116827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.12559327566428

> <JCHEM_PKA_STRONGEST_BASIC>
4.764636809066131

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
105.8291

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$