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PUBCHEM-ZINC00332243

 MMsINC code: MMs02656921
Type: Neutral
Formula: C8H6F3N3
SMILES:   FC(F)(F)c1c2[nH]nc(N)c2ccc1
InChI:   InChI=1/C8H6F3N3/c9-8(10,11)5-3-1-2-4-6(5)13-14-7(4)12/h1-3H,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=32.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.151 g/mol  logS: -2.75629  SlogP: 2.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254682  Sterimol/B1: 2.56098  Sterimol/B2: 2.63723  Sterimol/B3: 2.6389
  Sterimol/B4: 6.15186  Sterimol/L: 10.7627 
 
 Surface and Volume Properties
  Accessible surface: 346.982  Positive charged surface: 146.29  Negative charged surface: 194.307  Volume: 155.375
  Hydrophobic surface: 122.758  Hydrophilic surface: 224.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.