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IBS-ZINC01152368

 MMsINC code: MMs01761713
Type: Neutral
Formula: C17H13F3N2O3
SMILES:   FC(F)(F)c1n[nH]c(c1-c1ccc(OC)cc1)-c1ccc(O)cc1O
InChI:   InChI=1/C17H13F3N2O3/c1-25-11-5-2-9(3-6-11)14-15(21-22-16(14)17(18,19)20)12-7-4-10(23)8-13(12)24/h2-8,23-24H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.296 g/mol  logS: -5.17843  SlogP: 4.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194046  Sterimol/B1: 2.17771  Sterimol/B2: 2.97529  Sterimol/B3: 4.57474
  Sterimol/B4: 9.5528  Sterimol/L: 12.6181 
 
 Surface and Volume Properties
  Accessible surface: 534.211  Positive charged surface: 301.482  Negative charged surface: 232.729  Volume: 291.625
  Hydrophobic surface: 300.427  Hydrophilic surface: 233.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.