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NCID-ZINC01685894

 MMsINC code: MMs02318992
Type: Neutral
Formula: C6H3F6N3
SMILES:   FC(F)(F)c1nc(nc(N)c1)C(F)(F)F
InChI:   InChI=1/C6H3F6N3/c7-5(8,9)2-1-3(13)15-4(14-2)6(10,11)12/h1H,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=57.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.099 g/mol  logS: -2.41772  SlogP: 2.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713435  Sterimol/B1: 2.42776  Sterimol/B2: 2.81546  Sterimol/B3: 4.12691
  Sterimol/B4: 4.96831  Sterimol/L: 9.72122 
 
 Surface and Volume Properties
  Accessible surface: 350.454  Positive charged surface: 102.67  Negative charged surface: 247.785  Volume: 143.625
  Hydrophobic surface: 31.2343  Hydrophilic surface: 319.2197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.