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CHEMBRIDGE-ZINC04867360

 MMsINC code: MMs00805764
Type: Neutral
Formula: C19H14N2O
SMILES:   O(CC=C)c1cc(ccc1)\C=C(\C#N)/c1cc(ccc1)C#N
InChI:   InChI=1/C19H14N2O/c1-2-9-22-19-8-4-5-15(12-19)10-18(14-21)17-7-3-6-16(11-17)13-20/h2-8,10-12H,1,9H2/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -4.91666  SlogP: 4.18727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146136  Sterimol/B1: 2.66918  Sterimol/B2: 5.32825  Sterimol/B3: 5.92182
  Sterimol/B4: 6.64545  Sterimol/L: 14.892 
 
 Surface and Volume Properties
  Accessible surface: 545.165  Positive charged surface: 286.097  Negative charged surface: 259.067  Volume: 292.75
  Hydrophobic surface: 332.234  Hydrophilic surface: 212.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.