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KEYORGANICS-ZINC04110018

 MMsINC code: MMs02124496
Type: Neutral
Formula: C13H12F2N2O2
SMILES:   Fc1cccc(F)c1C=1OC(=O)/C(/N=1)=C(/N(C)C)\C
InChI:   InChI=1/C13H12F2N2O2/c1-7(17(2)3)11-13(18)19-12(16-11)10-8(14)5-4-6-9(10)15/h4-6H,1-3H3/b11-7+

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Potential Energy
Epot(MMFF94)=79.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.247 g/mol  logS: -3.84987  SlogP: 2.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101649  Sterimol/B1: 1.969  Sterimol/B2: 3.7107  Sterimol/B3: 4.04407
  Sterimol/B4: 6.18531  Sterimol/L: 14.3509 
 
 Surface and Volume Properties
  Accessible surface: 475.528  Positive charged surface: 295.984  Negative charged surface: 179.545  Volume: 237.875
  Hydrophobic surface: 418.836  Hydrophilic surface: 56.692
 
 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.