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KEYORGANICS-ZINC01389549

MMsINC code: MMs02098655

Type: Neutral
Formula: C20H13F3N2O2
SMILES:   FC(F)(F)c1cc(nc(Oc2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C20H13F3N2O2/c1-26-14-7-9-15(10-8-14)27-19-16(12-24)17(20(21,22)23)11-18(25-19)13-5-3-2-4-6-13/h2-11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.33 g/mol  logS: -6.07375  SlogP: 5.75148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766189  Sterimol/B1: 2.44706  Sterimol/B2: 4.71662  Sterimol/B3: 6.6895
  Sterimol/B4: 7.26861  Sterimol/L: 15.1595 
 
 Surface and Volume Properties
  Accessible surface: 594.905  Positive charged surface: 285.9  Negative charged surface: 303.593  Volume: 321.5
  Hydrophobic surface: 416.072  Hydrophilic surface: 178.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.