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IBS-ZINC02270252

 MMsINC code: MMs01819856
Type: Neutral
Formula: C17H15F6N3O2
SMILES:   FC(F)(F)C(Nc1nc(ccc1)C)(NC(=O)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C17H15F6N3O2/c1-10-4-3-5-13(24-10)25-15(16(18,19)20,17(21,22)23)26-14(27)11-6-8-12(28-2)9-7-11/h3-9H,1-2H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.314 g/mol  logS: -4.76064  SlogP: 4.90122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148243  Sterimol/B1: 2.18655  Sterimol/B2: 3.61973  Sterimol/B3: 4.35029
  Sterimol/B4: 8.93522  Sterimol/L: 15.4869 
 
 Surface and Volume Properties
  Accessible surface: 575.554  Positive charged surface: 289.608  Negative charged surface: 285.946  Volume: 318.875
  Hydrophobic surface: 370.892  Hydrophilic surface: 204.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.