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NCID-ZINC04707116

 MMsINC code: MMs02395288
Type: Neutral
Formula: C6H4F3N5
SMILES:   FC(F)(F)c1nc(N)c2c([nH]nc2)n1
InChI:   InChI=1/C6H4F3N5/c7-6(8,9)5-12-3(10)2-1-11-14-4(2)13-5/h1H,(H3,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=54.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.127 g/mol  logS: -2.25547  SlogP: 1.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306381  Sterimol/B1: 2.4297  Sterimol/B2: 2.7687  Sterimol/B3: 4.16554
  Sterimol/B4: 4.84528  Sterimol/L: 9.85166 
 
 Surface and Volume Properties
  Accessible surface: 339.594  Positive charged surface: 169.842  Negative charged surface: 163.915  Volume: 142.875
  Hydrophobic surface: 62.1961  Hydrophilic surface: 277.3979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.