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CHEMBRIDGE-ZINC00619281

 MMsINC code: MMs00635689
Type: Neutral
Formula: C17H14N2O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C=O)-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-21-16-9-5-6-13(10-16)17-14(12-20)11-19(18-17)15-7-3-2-4-8-15/h2-12H,1H3

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Potential Energy
Epot(MMFF94)=80.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.99046  SlogP: 3.3604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182005  Sterimol/B1: 2.0429  Sterimol/B2: 2.69094  Sterimol/B3: 3.37119
  Sterimol/B4: 8.168  Sterimol/L: 15.6353 
 
 Surface and Volume Properties
  Accessible surface: 519.35  Positive charged surface: 296.092  Negative charged surface: 223.259  Volume: 273
  Hydrophobic surface: 419.977  Hydrophilic surface: 99.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.