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CHEMBRIDGE-ZINC02278145

 MMsINC code: MMs00705931
Type: Neutral
Formula: C10H4F7N3O2
SMILES:   FC(F)(C(F)(F)C(F)(F)F)C(=O)Nc1c2nonc2ccc1
InChI:   InChI=1/C10H4F7N3O2/c11-8(12,9(13,14)10(15,16)17)7(21)18-4-2-1-3-5-6(4)20-22-19-5/h1-3H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.147 g/mol  logS: -4.53129  SlogP: 4.2539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390257  Sterimol/B1: 2.55421  Sterimol/B2: 3.17838  Sterimol/B3: 3.39945
  Sterimol/B4: 5.99454  Sterimol/L: 13.7296 
 
 Surface and Volume Properties
  Accessible surface: 435.427  Positive charged surface: 126.727  Negative charged surface: 308.7  Volume: 208.125
  Hydrophobic surface: 110.26  Hydrophilic surface: 325.167
 
 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.