Mrv1652310211603082D          

 27 31  0  0  0  0            999 V2000
   -5.8767   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -2.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -3.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12903

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=CC=C(C=C2N1)N1N=CC(C(=O)C2=CC3=CC=CC=C3N2)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)

> <INCHI_KEY>
BEMNJULZEQTDJY-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O

> <MOLECULAR_WEIGHT>
356.389

> <EXACT_MASS>
356.138559159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.619702135721425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indole-2-carbonyl)-1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.856868444666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.811599813818631

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18334987197654

> <JCHEM_PKA_STRONGEST_BASIC>
6.828179318855776

> <JCHEM_POLAR_SURFACE_AREA>
105.38

> <JCHEM_REFRACTIVITY>
103.26410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1H-indole-2-carbonyl)-2-(2-methyl-3H-1,3-benzodiazol-5-yl)pyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12903

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DEBIO-1347

$$$$