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KEYORGANICS-ZINC00338627

 MMsINC code: MMs02093451
Type: Neutral
Formula: C16H14N2O
SMILES:   o1c(nnc1-c1ccccc1C)-c1ccccc1C
InChI:   InChI=1/C16H14N2O/c1-11-7-3-5-9-13(11)15-17-18-16(19-15)14-10-6-4-8-12(14)2/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=87.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.301 g/mol  logS: -6.98541  SlogP: 4.02044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693538  Sterimol/B1: 2.03723  Sterimol/B2: 2.10584  Sterimol/B3: 2.51243
  Sterimol/B4: 6.70955  Sterimol/L: 15.3233 
 
 Surface and Volume Properties
  Accessible surface: 483.184  Positive charged surface: 272.254  Negative charged surface: 210.931  Volume: 252.375
  Hydrophobic surface: 444.918  Hydrophilic surface: 38.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.