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PUBCHEM-ZINC06034503

 MMsINC code: MMs03505460
Type: Neutral
Formula: C15H13F3N2
SMILES:   FC(F)(F)c1ccc(N\N=C\c2cc(ccc2)C)cc1
InChI:   InChI=1/C15H13F3N2/c1-11-3-2-4-12(9-11)10-19-20-14-7-5-13(6-8-14)15(16,17)18/h2-10,20H,1H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.277 g/mol  logS: -4.53738  SlogP: 4.77132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665279  Sterimol/B1: 2.15948  Sterimol/B2: 2.81215  Sterimol/B3: 3.64975
  Sterimol/B4: 5.0979  Sterimol/L: 17.0229 
 
 Surface and Volume Properties
  Accessible surface: 511.202  Positive charged surface: 237.752  Negative charged surface: 273.45  Volume: 253.625
  Hydrophobic surface: 365.047  Hydrophilic surface: 146.155
 
 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.