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IBS-ZINC04862943

 MMsINC code: MMs01902547
Type: Neutral
Formula: C14H13F3N2O3
SMILES:   FC(F)(F)C(=O)C=1CCCC=1NNC(=O)c1ccc(O)cc1
InChI:   InChI=1/C14H13F3N2O3/c15-14(16,17)12(21)10-2-1-3-11(10)18-19-13(22)8-4-6-9(20)7-5-8/h4-7,18,20H,1-3H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.263 g/mol  logS: -2.9761  SlogP: 2.6159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159707  Sterimol/B1: 2.66173  Sterimol/B2: 2.85697  Sterimol/B3: 3.02389
  Sterimol/B4: 6.20144  Sterimol/L: 15.9132 
 
 Surface and Volume Properties
  Accessible surface: 515.812  Positive charged surface: 244.51  Negative charged surface: 271.302  Volume: 256.375
  Hydrophobic surface: 279.501  Hydrophilic surface: 236.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.