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PUBCHEM-ZINC01443061

 MMsINC code: MMs02806175
Type: Neutral
Formula: C8H6F4N2
SMILES:   Fc1cc(ccc1C(N)=N)C(F)(F)F
InChI:   InChI=1/C8H6F4N2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H3,13,14)

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Potential Energy
Epot(MMFF94)=34.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.142 g/mol  logS: -3.18929  SlogP: 2.44007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215589  Sterimol/B1: 2.14018  Sterimol/B2: 2.44758  Sterimol/B3: 2.86101
  Sterimol/B4: 5.18818  Sterimol/L: 10.8129 
 
 Surface and Volume Properties
  Accessible surface: 345.614  Positive charged surface: 133.315  Negative charged surface: 212.299  Volume: 155.25
  Hydrophobic surface: 129.743  Hydrophilic surface: 215.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02806176
PUBCHEM-ZINC01443061