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CHEMBRIDGE-ZINC01162731

 MMsINC code: MMs00676576
Type: Neutral
Formula: C19H17F3N2O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1C)-c1ccc(OC)c(C)c1O
InChI:   InChI=1/C19H17F3N2O2/c1-10-6-4-5-7-12(10)15-16(23-24-18(15)19(20,21)22)13-8-9-14(26-3)11(2)17(13)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)=104.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.351 g/mol  logS: -6.17477  SlogP: 5.40504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130846  Sterimol/B1: 2.23762  Sterimol/B2: 5.24434  Sterimol/B3: 5.84103
  Sterimol/B4: 6.24302  Sterimol/L: 13.4535 
 
 Surface and Volume Properties
  Accessible surface: 551.292  Positive charged surface: 331.967  Negative charged surface: 219.325  Volume: 317.375
  Hydrophobic surface: 380.693  Hydrophilic surface: 170.599
 
 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.