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PUBCHEM-ZINC00560305

 MMsINC code: MMs02703255
Type: Neutral
Formula: C16H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C
InChI:   InChI=1/C16H12N2O2/c1-12-2-6-14(7-3-12)15(11-17)10-13-4-8-16(9-5-13)18(19)20/h2-10H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -5.28327  SlogP: 3.9674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553817  Sterimol/B1: 3.43976  Sterimol/B2: 3.65031  Sterimol/B3: 3.87581
  Sterimol/B4: 4.90875  Sterimol/L: 16.719 
 
 Surface and Volume Properties
  Accessible surface: 499.962  Positive charged surface: 232.356  Negative charged surface: 267.605  Volume: 255
  Hydrophobic surface: 362.554  Hydrophilic surface: 137.408
 
 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.