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CHEMBRIDGE-ZINC02937636

 MMsINC code: MMs00742632
Type: Neutral
Formula: C11H11F6N3O2
SMILES:   FC(F)(F)C(Nc1ncccc1)(NC(OCC)=O)C(F)(F)F
InChI:   InChI=1/C11H11F6N3O2/c1-2-22-8(21)20-9(10(12,13)14,11(15,16)17)19-7-5-3-4-6-18-7/h3-6H,2H2,1H3,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.216 g/mol  logS: -3.033  SlogP: 3.9003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214471  Sterimol/B1: 3.21049  Sterimol/B2: 3.58967  Sterimol/B3: 5.48081
  Sterimol/B4: 5.91246  Sterimol/L: 11.9394 
 
 Surface and Volume Properties
  Accessible surface: 475.638  Positive charged surface: 236.738  Negative charged surface: 238.9  Volume: 241.25
  Hydrophobic surface: 232.099  Hydrophilic surface: 243.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.