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PUBCHEM-ZINC06021731

 MMsINC code: MMs03496954
Type: Neutral
Formula: C16H14F2N2
SMILES:   Fc1cc(F)ccc1N\N=C(\C=C\c1ccccc1)/C
InChI:   InChI=1/C16H14F2N2/c1-12(7-8-13-5-3-2-4-6-13)19-20-16-10-9-14(17)11-15(16)18/h2-11,20H,1H3/b8-7+,19-12-

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Potential Energy
Epot(MMFF94)=84.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.298 g/mol  logS: -4.40885  SlogP: 4.466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342456  Sterimol/B1: 2.05686  Sterimol/B2: 2.12983  Sterimol/B3: 2.5009
  Sterimol/B4: 7.97743  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 519.204  Positive charged surface: 257.271  Negative charged surface: 261.933  Volume: 259.75
  Hydrophobic surface: 498.867  Hydrophilic surface: 20.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.