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ASINEX-ZINC00269504

 MMsINC code: MMs00104147
Type: Neutral
Formula: C14H12N2O
SMILES:   O=C1NC(C)=C(C)C(=C1C#N)c1ccccc1
InChI:   InChI=1/C14H12N2O/c1-9-10(2)16-14(17)12(8-15)13(9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=52.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -3.1779  SlogP: 2.38748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105189  Sterimol/B1: 2.01122  Sterimol/B2: 2.99978  Sterimol/B3: 3.59594
  Sterimol/B4: 7.54164  Sterimol/L: 12.4146 
 
 Surface and Volume Properties
  Accessible surface: 423.132  Positive charged surface: 232.264  Negative charged surface: 190.868  Volume: 221.125
  Hydrophobic surface: 292.87  Hydrophilic surface: 130.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.