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PUBCHEM-ZINC06761135

 MMsINC code: MMs03854447
Type: Neutral
Formula: C6H4F3N3
SMILES:   FC(F)(F)C1=NC(=N)C(C=N1)=C
InChI:   InChI=1/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2/b10-4-

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Potential Energy
Epot(MMFF94)=44.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.113 g/mol  logS: -2.52566  SlogP: 1.98497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331199  Sterimol/B1: 2.63618  Sterimol/B2: 2.63995  Sterimol/B3: 3.58512
  Sterimol/B4: 4.68179  Sterimol/L: 9.66703 
 
 Surface and Volume Properties
  Accessible surface: 319.291  Positive charged surface: 135.186  Negative charged surface: 184.105  Volume: 133.25
  Hydrophobic surface: 56.5018  Hydrophilic surface: 262.7892
 
 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.