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CHEMBRIDGE-ZINC01114662

 MMsINC code: MMs00662918
Type: Neutral
Formula: C17H14N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C\c1ccc(cc1)CC)/C#N
InChI:   InChI=1/C17H14N2O2/c1-2-13-3-5-14(6-4-13)11-16(12-18)15-7-9-17(10-8-15)19(20)21/h3-11H,2H2,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=92.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -5.79849  SlogP: 4.22135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147232  Sterimol/B1: 3.28453  Sterimol/B2: 3.68093  Sterimol/B3: 4.43456
  Sterimol/B4: 7.08739  Sterimol/L: 12.4305 
 
 Surface and Volume Properties
  Accessible surface: 512.773  Positive charged surface: 255.747  Negative charged surface: 257.026  Volume: 271.875
  Hydrophobic surface: 332.095  Hydrophilic surface: 180.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.