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APOLLO-ZINC00187698

 MMsINC code: MMs00048524
Type: Neutral
Formula: C11H9F3N2O
SMILES:   FC(F)(F)c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.2 g/mol  logS: -3.47595  SlogP: 3.4156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134421  Sterimol/B1: 2.45504  Sterimol/B2: 2.63664  Sterimol/B3: 2.63963
  Sterimol/B4: 4.98381  Sterimol/L: 14.7994 
 
 Surface and Volume Properties
  Accessible surface: 427.318  Positive charged surface: 214.036  Negative charged surface: 213.283  Volume: 200.5
  Hydrophobic surface: 243.885  Hydrophilic surface: 183.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.