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ENAMINE-ZINC03316050

 MMsINC code: MMs01366950
Type: Neutral
Formula: C16H14N2O
SMILES:   O(NC(=C)c1ccccc1)Cc1ccc(cc1)C#N
InChI:   InChI=1/C16H14N2O/c1-13(16-5-3-2-4-6-16)18-19-12-15-9-7-14(11-17)8-10-15/h2-10,18H,1,12H2

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Potential Energy
Epot(MMFF94)=78.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -3.87898  SlogP: 3.51678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441464  Sterimol/B1: 2.25562  Sterimol/B2: 3.62723  Sterimol/B3: 3.633
  Sterimol/B4: 5.85891  Sterimol/L: 18.3011 
 
 Surface and Volume Properties
  Accessible surface: 527.052  Positive charged surface: 275.139  Negative charged surface: 251.913  Volume: 259.625
  Hydrophobic surface: 393.263  Hydrophilic surface: 133.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.