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PUBCHEM-ZINC05728689

 MMsINC code: MMs03361366
Type: Neutral
Formula: C18H15F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1C)-c1ccc(O)c(C)c1O
InChI:   InChI=1/C18H15F3N2O2/c1-9-5-3-4-6-11(9)14-15(22-23-17(14)18(19,20)21)12-7-8-13(24)10(2)16(12)25/h3-8,24-25H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.324 g/mol  logS: -5.76244  SlogP: 5.10204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14815  Sterimol/B1: 2.21412  Sterimol/B2: 4.97331  Sterimol/B3: 5.88396
  Sterimol/B4: 6.29025  Sterimol/L: 12.7318 
 
 Surface and Volume Properties
  Accessible surface: 522.763  Positive charged surface: 286.217  Negative charged surface: 236.546  Volume: 299.625
  Hydrophobic surface: 312.496  Hydrophilic surface: 210.267
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.