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CHEMBRIDGE-ZINC02996465

 MMsINC code: MMs00748466
Type: Neutral
Formula: C14H13F6N3O
SMILES:   FC(F)(F)c1cc(cc(NC(=O)CN(CCC#N)C)c1)C(F)(F)F
InChI:   InChI=1/C14H13F6N3O/c1-23(4-2-3-21)8-12(24)22-11-6-9(13(15,16)17)5-10(7-11)14(18,19)20/h5-7H,2,4,8H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.266 g/mol  logS: -3.85725  SlogP: 4.13118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500091  Sterimol/B1: 1.969  Sterimol/B2: 4.52599  Sterimol/B3: 4.59731
  Sterimol/B4: 4.86519  Sterimol/L: 17.3053 
 
 Surface and Volume Properties
  Accessible surface: 551.234  Positive charged surface: 250.681  Negative charged surface: 300.553  Volume: 274.375
  Hydrophobic surface: 225.779  Hydrophilic surface: 325.455
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.