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CHEMBLOCK-ZINC03669991

 MMsINC code: MMs00540035
Type: Neutral
Formula: C12H13F6N3O2
SMILES:   FC(F)(F)C(Nc1ncccc1C)(NC(OCC)=O)C(F)(F)F
InChI:   InChI=1/C12H13F6N3O2/c1-3-23-9(22)21-10(11(13,14)15,12(16,17)18)20-8-7(2)5-4-6-19-8/h4-6H,3H2,1-2H3,(H,19,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.243 g/mol  logS: -3.19347  SlogP: 4.20872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277041  Sterimol/B1: 3.55756  Sterimol/B2: 4.28589  Sterimol/B3: 4.81937
  Sterimol/B4: 6.34112  Sterimol/L: 12.1867 
 
 Surface and Volume Properties
  Accessible surface: 495.632  Positive charged surface: 251.506  Negative charged surface: 244.126  Volume: 258.5
  Hydrophobic surface: 282.515  Hydrophilic surface: 213.117
 
 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.