SCW
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -2.1519    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -2.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.6690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  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 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08537

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CN=C2N1C=C(C=C2NCC1=CN=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2

> <INCHI_KEY>
LZLKFNBMXXLTLX-UHFFFAOYSA-N

> <FORMULA>
C18H14BrN5

> <MOLECULAR_WEIGHT>
380.241

> <EXACT_MASS>
379.04325812

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.034241444883235106

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56680545491715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-6-phenyl-N-[(pyrimidin-5-yl)methyl]imidazo[1,2-a]pyridin-8-amine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1496237893333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.549461533189632

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
99.94810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

$$$$