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APOLLO-ZINC00168082

 MMsINC code: MMs00048329
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)c1nn(C)c(Oc2ccc(cc2)C)c1C=O
InChI:   InChI=1/C13H11F3N2O2/c1-8-3-5-9(6-4-8)20-12-10(7-19)11(13(14,15)16)17-18(12)2/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=80.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.4984  SlogP: 4.02282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144424  Sterimol/B1: 2.59007  Sterimol/B2: 3.63273  Sterimol/B3: 5.03927
  Sterimol/B4: 5.8053  Sterimol/L: 13.9565 
 
 Surface and Volume Properties
  Accessible surface: 474.165  Positive charged surface: 245.267  Negative charged surface: 228.898  Volume: 236.75
  Hydrophobic surface: 311.976  Hydrophilic surface: 162.189
 
 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.