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PUBCHEM-ZINC05477197

 MMsINC code: MMs03280673
Type: Neutral
Formula: C19H17F3N2O3
SMILES:   FC(F)(F)c1n(nc(-c2cc(CC)c(O)cc2O)c1Oc1ccccc1)C
InChI:   InChI=1/C19H17F3N2O3/c1-3-11-9-13(15(26)10-14(11)25)16-17(27-12-7-5-4-6-8-12)18(19(20,21)22)24(2)23-16/h4-10,25-26H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.35 g/mol  logS: -5.05408  SlogP: 5.54247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244232  Sterimol/B1: 2.50993  Sterimol/B2: 5.06557  Sterimol/B3: 6.29389
  Sterimol/B4: 7.40722  Sterimol/L: 13.1953 
 
 Surface and Volume Properties
  Accessible surface: 592.207  Positive charged surface: 341.24  Negative charged surface: 250.967  Volume: 327.75
  Hydrophobic surface: 390.176  Hydrophilic surface: 202.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.