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NCID-ZINC04707051

 MMsINC code: MMs02395250
Type: Neutral
Formula: C14H12N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C/c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2/b2-1-

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Potential Energy
Epot(MMFF94)=96.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -4.77017  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116477  Sterimol/B1: 2.59263  Sterimol/B2: 3.78464  Sterimol/B3: 3.96523
  Sterimol/B4: 6.05741  Sterimol/L: 12.0952 
 
 Surface and Volume Properties
  Accessible surface: 444.921  Positive charged surface: 229.847  Negative charged surface: 215.074  Volume: 226.625
  Hydrophobic surface: 298.97  Hydrophilic surface: 145.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.