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CHEMBLOCK-ZINC02937639

 MMsINC code: MMs00534556
Type: Neutral
Formula: C12H13F6N3O2
SMILES:   FC(F)(F)C(Nc1ncc(cc1)C)(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)20-8-5-4-7(2)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)=91.4278 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: 0.187994  Sterimol/B1: 2.32828  Sterimol/B2: 3.22898  Sterimol/B3: 3.80755
  Sterimol/B4: 9.57512  Sterimol/L: 11.816 
 
 Surface and Volume Properties
  Accessible surface: 504.494  Positive charged surface: 259.927  Negative charged surface: 244.567  Volume: 257.375
  Hydrophobic surface: 260.954  Hydrophilic surface: 243.54
 
 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.