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NCID-ZINC01685213

 MMsINC code: MMs02318433
Type: Neutral
Formula: C5H5F3N4
SMILES:   FC(F)(F)c1nc(N)cc(n1)N
InChI:   InChI=1/C5H5F3N4/c6-5(7,8)4-11-2(9)1-3(10)12-4/h1H,(H4,9,10,11,12)

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Potential Energy
Epot(MMFF94)=21.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.117 g/mol  logS: -1.24039  SlogP: 0.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389804  Sterimol/B1: 2.42809  Sterimol/B2: 2.77117  Sterimol/B3: 4.54601
  Sterimol/B4: 4.54607  Sterimol/L: 8.72571 
 
 Surface and Volume Properties
  Accessible surface: 320.326  Positive charged surface: 159.287  Negative charged surface: 161.039  Volume: 128.625
  Hydrophobic surface: 30.3543  Hydrophilic surface: 289.9717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.