855
  Mrv0541 02241213192D          

 24 27  0  0  0  0            999 V2000
   -2.0529   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    2.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    1.5028    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 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07267

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

> <INCHI_KEY>
JONFDFIXMPXTRH-UHFFFAOYSA-N

> <FORMULA>
C19H15N5

> <MOLECULAR_WEIGHT>
313.3559

> <EXACT_MASS>
313.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13103026543401627

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25271726138357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.832151821

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.025039730876205

> <JCHEM_PKA_STRONGEST_BASIC>
6.178379580464704

> <JCHEM_POLAR_SURFACE_AREA>
63.59

> <JCHEM_REFRACTIVITY>
102.91700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

$$$$