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IBS-ZINC02431174

 MMsINC code: MMs01861853
Type: Neutral
Formula: C17H12F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)ccc1
InChI:   InChI=1/C17H12F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(25)14-9-13(22-23-14)12-6-1-2-7-15(12)24/h1-9,24H,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.296 g/mol  logS: -5.03361  SlogP: 4.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430667  Sterimol/B1: 2.23113  Sterimol/B2: 3.27754  Sterimol/B3: 5.00015
  Sterimol/B4: 5.47511  Sterimol/L: 17.6952 
 
 Surface and Volume Properties
  Accessible surface: 560.401  Positive charged surface: 264.827  Negative charged surface: 295.574  Volume: 287
  Hydrophobic surface: 319.333  Hydrophilic surface: 241.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.