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CHEMBRIDGE-ZINC05028037

 MMsINC code: MMs00828999
Type: Neutral
Formula: C19H15N3O2
SMILES:   O1CCOc2c1cc(cc2)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H15N3O2/c1-12-2-4-15-16(8-12)22-19(21-15)14(11-20)9-13-3-5-17-18(10-13)24-7-6-23-17/h2-5,8-10H,6-7H2,1H3,(H,21,22)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.348 g/mol  logS: -4.99416  SlogP: 3.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659202  Sterimol/B1: 1.969  Sterimol/B2: 2.77905  Sterimol/B3: 4.01422
  Sterimol/B4: 11.1298  Sterimol/L: 13.858 
 
 Surface and Volume Properties
  Accessible surface: 548.942  Positive charged surface: 352.181  Negative charged surface: 196.761  Volume: 301.25
  Hydrophobic surface: 432.001  Hydrophilic surface: 116.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.