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CHEMBRIDGE-ZINC01123414

 MMsINC code: MMs00665179
Type: Neutral
Formula: C19H17F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(-c2ccc(OC)c(C)c2O)c1Oc1ccccc1C
InChI:   InChI=1/C19H17F3N2O3/c1-10-6-4-5-7-13(10)27-17-15(23-24-18(17)19(20,21)22)12-8-9-14(26-3)11(2)16(12)25/h4-9,25H,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.35 g/mol  logS: -5.21765  SlogP: 5.53034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155984  Sterimol/B1: 2.05247  Sterimol/B2: 2.85315  Sterimol/B3: 6.53084
  Sterimol/B4: 8.29192  Sterimol/L: 12.7828 
 
 Surface and Volume Properties
  Accessible surface: 578.858  Positive charged surface: 339.424  Negative charged surface: 239.434  Volume: 326.75
  Hydrophobic surface: 397.914  Hydrophilic surface: 180.944
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.