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PUBCHEM-ZINC02136822

 MMsINC code: MMs02875651
Type: Neutral
Formula: C14H12N2O2
SMILES:   O(N=C=O)Cc1ccc(cc1)-c1ccccc1N
InChI:   InChI=1/C14H12N2O2/c15-14-4-2-1-3-13(14)12-7-5-11(6-8-12)9-18-16-10-17/h1-8H,9,15H2

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Potential Energy
Epot(MMFF94)=80.8462 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: 0.0546358  Sterimol/B1: 2.47735  Sterimol/B2: 3.0973  Sterimol/B3: 3.75458
  Sterimol/B4: 5.89741  Sterimol/L: 16.233 
 
 Surface and Volume Properties
  Accessible surface: 479.132  Positive charged surface: 277.363  Negative charged surface: 197.869  Volume: 234.125
  Hydrophobic surface: 309.975  Hydrophilic surface: 169.157
 
 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.