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IBS-ZINC02279916

 MMsINC code: MMs01822697
Type: Neutral
Formula: C11H10F6N2O
SMILES:   FC(F)(F)C(C(=O)Nc1nc(ccc1)C)(C(F)(F)F)C
InChI:   InChI=1/C11H10F6N2O/c1-6-4-3-5-7(18-6)19-8(20)9(2,10(12,13)14)11(15,16)17/h3-5H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.45834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.202 g/mol  logS: -3.07771  SlogP: 4.29922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876015  Sterimol/B1: 2.18586  Sterimol/B2: 3.66607  Sterimol/B3: 3.84055
  Sterimol/B4: 6.31901  Sterimol/L: 12.4172 
 
 Surface and Volume Properties
  Accessible surface: 446.49  Positive charged surface: 185.644  Negative charged surface: 260.846  Volume: 220.5
  Hydrophobic surface: 238.458  Hydrophilic surface: 208.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.