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KEYORGANICS-ZINC01401047

 MMsINC code: MMs02106511
Type: Neutral
Formula: C12H11F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)c2c([nH]nc2N)C)ccc1
InChI:   InChI=1/C12H11F3N4O/c1-6-9(10(16)19-18-6)11(20)17-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,17,20)(H3,16,18,19)

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Potential Energy
Epot(MMFF94)=54.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.241 g/mol  logS: -3.19299  SlogP: 2.88292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896213  Sterimol/B1: 2.12369  Sterimol/B2: 2.3553  Sterimol/B3: 4.5886
  Sterimol/B4: 6.58086  Sterimol/L: 13.8171 
 
 Surface and Volume Properties
  Accessible surface: 475.647  Positive charged surface: 228.18  Negative charged surface: 247.467  Volume: 232.375
  Hydrophobic surface: 203.355  Hydrophilic surface: 272.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.