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IBS-ZINC02436065

 MMsINC code: MMs01863549
Type: Neutral
Formula: C17H12F3N3O2
SMILES:   FC(F)(F)c1ccccc1NC(=O)c1n[nH]c(c1)-c1ccccc1O
InChI:   InChI=1/C17H12F3N3O2/c18-17(19,20)11-6-2-3-7-12(11)21-16(25)14-9-13(22-23-14)10-5-1-4-8-15(10)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)=93.049 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: 0.0385983  Sterimol/B1: 2.38177  Sterimol/B2: 3.21251  Sterimol/B3: 4.78726
  Sterimol/B4: 5.49469  Sterimol/L: 17.685 
 
 Surface and Volume Properties
  Accessible surface: 553.793  Positive charged surface: 257.259  Negative charged surface: 296.534  Volume: 288.75
  Hydrophobic surface: 332.058  Hydrophilic surface: 221.735
 
 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.