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APOLLO-ZINC00166428

 MMsINC code: MMs00048058
Type: Neutral
Formula: C13H11F3N2O2
SMILES:   FC(F)(F)c1cc(Oc2n(nc(C)c2C=O)C)ccc1
InChI:   InChI=1/C13H11F3N2O2/c1-8-11(7-19)12(18(2)17-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=65.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.237 g/mol  logS: -3.18495  SlogP: 4.02282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129699  Sterimol/B1: 3.69276  Sterimol/B2: 3.85531  Sterimol/B3: 3.97842
  Sterimol/B4: 5.98895  Sterimol/L: 13.8529 
 
 Surface and Volume Properties
  Accessible surface: 474.123  Positive charged surface: 240.942  Negative charged surface: 233.181  Volume: 237.75
  Hydrophobic surface: 302.444  Hydrophilic surface: 171.679
 
 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.