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CHEMBRIDGE-ZINC05028012

MMsINC code: MMs00828966

Type: Neutral
Formula: C19H17N3O
SMILES:   O(C)c1cc(C)c(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H17N3O/c1-12-4-7-17-18(8-12)22-19(21-17)15(11-20)10-14-5-6-16(23-3)9-13(14)2/h4-10H,1-3H3,(H,21,22)/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -5.26886  SlogP: 4.25252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116782  Sterimol/B1: 3.05926  Sterimol/B2: 4.41338  Sterimol/B3: 4.99173
  Sterimol/B4: 9.00612  Sterimol/L: 13.3943 
 
 Surface and Volume Properties
  Accessible surface: 546.431  Positive charged surface: 342.64  Negative charged surface: 203.791  Volume: 306.875
  Hydrophobic surface: 438.833  Hydrophilic surface: 107.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.