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PUBCHEM-ZINC06694534

 MMsINC code: MMs03842632
Type: Neutral
Formula: C15H15F3N4O3
SMILES:   FC(F)(F)c1ccc(cc1)CNC(=O)C(NC(=O)c1[nH]cnc1)CO
InChI:   InChI=1/C15H15F3N4O3/c16-15(17,18)10-3-1-9(2-4-10)5-20-13(24)12(7-23)22-14(25)11-6-19-8-21-11/h1-4,6,8,12,23H,5,7H2,(H,19,21)(H,20,24)(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.304 g/mol  logS: -3.08263  SlogP: 1.4135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595539  Sterimol/B1: 2.35919  Sterimol/B2: 4.05453  Sterimol/B3: 4.09266
  Sterimol/B4: 4.95622  Sterimol/L: 18.7793 
 
 Surface and Volume Properties
  Accessible surface: 588.397  Positive charged surface: 338.545  Negative charged surface: 249.852  Volume: 295.75
  Hydrophobic surface: 312.178  Hydrophilic surface: 276.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.