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IBS-ZINC00541440

 MMsINC code: MMs01751009
Type: Neutral
Formula: C17H13F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H13F3N2O2/c1-24-11-7-8-12(13(23)9-11)15-14(10-5-3-2-4-6-10)16(22-21-15)17(18,19)20/h2-9,23H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.297 g/mol  logS: -5.54038  SlogP: 4.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117539  Sterimol/B1: 2.72879  Sterimol/B2: 4.61709  Sterimol/B3: 5.08415
  Sterimol/B4: 6.15117  Sterimol/L: 14.458 
 
 Surface and Volume Properties
  Accessible surface: 522.726  Positive charged surface: 291.51  Negative charged surface: 231.216  Volume: 283.125
  Hydrophobic surface: 323.649  Hydrophilic surface: 199.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.