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PUBCHEM-ZINC05566106

 MMsINC code: MMs03308447
Type: Neutral
Formula: C15H13F3N4
SMILES:   FC(F)(F)c1cc(N\N=C(\N=Nc2ccccc2)/C)ccc1
InChI:   InChI=1/C15H13F3N4/c1-11(19-21-13-7-3-2-4-8-13)20-22-14-9-5-6-12(10-14)15(16,17)18/h2-10,22H,1H3/b20-11-,21-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.291 g/mol  logS: -4.52096  SlogP: 5.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755122  Sterimol/B1: 2.14482  Sterimol/B2: 2.59707  Sterimol/B3: 2.67876
  Sterimol/B4: 8.24868  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 546.259  Positive charged surface: 250.37  Negative charged surface: 295.889  Volume: 270.5
  Hydrophobic surface: 411.746  Hydrophilic surface: 134.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.