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IFLAB-ZINC04148048

 MMsINC code: MMs02022361
Type: Neutral
Formula: C12H9F3N2O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2ocnc2C)ccc1
InChI:   InChI=1/C12H9F3N2O2/c1-7-10(19-6-16-7)11(18)17-9-4-2-3-8(5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=60.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.21 g/mol  logS: -3.69226  SlogP: 3.56562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412669  Sterimol/B1: 2.14839  Sterimol/B2: 2.47919  Sterimol/B3: 3.96731
  Sterimol/B4: 6.30211  Sterimol/L: 13.1128 
 
 Surface and Volume Properties
  Accessible surface: 453.631  Positive charged surface: 232.966  Negative charged surface: 220.665  Volume: 219.625
  Hydrophobic surface: 249.002  Hydrophilic surface: 204.629
 
 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.