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NCID-ZINC01727581

 MMsINC code: MMs02351116
Type: Neutral
Formula: C9H11F3N4O
SMILES:   FC(F)(F)Cc1c(ncnc1NC=O)N(C)C
InChI:   InChI=1/C9H11F3N4O/c1-16(2)8-6(3-9(10,11)12)7(15-5-17)13-4-14-8/h4-5H,3H2,1-2H3,(H,13,14,15,17)

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Potential Energy
Epot(MMFF94)=59.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.208 g/mol  logS: -2.05406  SlogP: 1.63557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166033  Sterimol/B1: 2.4042  Sterimol/B2: 4.5937  Sterimol/B3: 4.68774
  Sterimol/B4: 5.6718  Sterimol/L: 11.5952 
 
 Surface and Volume Properties
  Accessible surface: 405.292  Positive charged surface: 283.501  Negative charged surface: 121.79  Volume: 201.125
  Hydrophobic surface: 205.633  Hydrophilic surface: 199.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.