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IBS-ZINC05462350

 MMsINC code: MMs01950906
Type: Neutral
Formula: C17H13F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(O)cc1O
InChI:   InChI=1/C17H13F3N2O3/c1-25-13-5-3-2-4-11(13)14-15(21-22-16(14)17(18,19)20)10-7-6-9(23)8-12(10)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)=100.369 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: 0.277652  Sterimol/B1: 2.48697  Sterimol/B2: 3.47131  Sterimol/B3: 7.21792
  Sterimol/B4: 7.46847  Sterimol/L: 11.8962 
 
 Surface and Volume Properties
  Accessible surface: 530.341  Positive charged surface: 309.289  Negative charged surface: 221.052  Volume: 289.875
  Hydrophobic surface: 293.57  Hydrophilic surface: 236.771
 
 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.