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PUBCHEM-ZINC00560307

 MMsINC code: MMs02703256
Type: Neutral
Formula: C16H12N2O2
SMILES:   O=[N+]([O-])c1ccccc1\C=C(\C#N)/c1ccc(cc1)C
InChI:   InChI=1/C16H12N2O2/c1-12-6-8-13(9-7-12)15(11-17)10-14-4-2-3-5-16(14)18(19)20/h2-10H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=98.5183 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: 0.0705995  Sterimol/B1: 3.42804  Sterimol/B2: 4.01246  Sterimol/B3: 4.79562
  Sterimol/B4: 4.94862  Sterimol/L: 15.2505 
 
 Surface and Volume Properties
  Accessible surface: 493.079  Positive charged surface: 233.755  Negative charged surface: 259.324  Volume: 253.75
  Hydrophobic surface: 367.126  Hydrophilic surface: 125.953
 
 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.