QIG
  Mrv0541 02241214062D          

 27 31  0  0  0  0            999 V2000
   -2.4696   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    2.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08450

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)

> <INCHI_KEY>
HNHRWNUXTCATSG-UHFFFAOYSA-N

> <FORMULA>
C21H16N6

> <MOLECULAR_WEIGHT>
352.3919

> <EXACT_MASS>
352.143644542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000132692533829159

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35065144243224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.468356335333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521743592537955

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.081229094882168

> <JCHEM_PKA_STRONGEST_BASIC>
3.084620430772145

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
115.08900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine

$$$$