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PUBCHEM-ZINC02136491

 MMsINC code: MMs02875462
Type: Neutral
Formula: C14H12N2O2
SMILES:   O(N=C=O)Cc1ccccc1-c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O2/c15-13-7-5-11(6-8-13)14-4-2-1-3-12(14)9-18-16-10-17/h1-8H,9,15H2

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Potential Energy
Epot(MMFF94)=80.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.53927  SlogP: 2.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621441  Sterimol/B1: 2.89629  Sterimol/B2: 3.11112  Sterimol/B3: 3.38783
  Sterimol/B4: 8.49778  Sterimol/L: 13.1235 
 
 Surface and Volume Properties
  Accessible surface: 476.913  Positive charged surface: 273.687  Negative charged surface: 199.042  Volume: 235.625
  Hydrophobic surface: 296.91  Hydrophilic surface: 180.003
 
 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.