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CHEMBRIDGE-ZINC04171303

 MMsINC code: MMs00764458
Type: Neutral
Formula: C15H13FN2O3
SMILES:   Fc1cc(ccc1)C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13FN2O3/c1-20-13-7-5-10(6-8-13)14(17)18-21-15(19)11-3-2-4-12(16)9-11/h2-9H,1H3,(H2,17,18)

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Potential Energy
Epot(MMFF94)=100.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.278 g/mol  logS: -4.27359  SlogP: 2.3116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231058  Sterimol/B1: 2.37445  Sterimol/B2: 2.37467  Sterimol/B3: 2.73112
  Sterimol/B4: 5.79933  Sterimol/L: 18.1106 
 
 Surface and Volume Properties
  Accessible surface: 528.7  Positive charged surface: 301.876  Negative charged surface: 226.825  Volume: 261.625
  Hydrophobic surface: 415.422  Hydrophilic surface: 113.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.