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PEAKDALE-ZINC01497394

 MMsINC code: MMs02610386
Type: Neutral
Formula: C18H13F3N2O2
SMILES:   FC(F)(F)c1ccc(Oc2ncc(cn2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H13F3N2O2/c1-24-15-6-2-12(3-7-15)13-10-22-17(23-11-13)25-16-8-4-14(5-9-16)18(19,20)21/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.308 g/mol  logS: -6.2055  SlogP: 5.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02979  Sterimol/B1: 3.39235  Sterimol/B2: 3.81866  Sterimol/B3: 3.84607
  Sterimol/B4: 4.83768  Sterimol/L: 19.449 
 
 Surface and Volume Properties
  Accessible surface: 574.185  Positive charged surface: 305.468  Negative charged surface: 257.646  Volume: 296.125
  Hydrophobic surface: 432.867  Hydrophilic surface: 141.318
 
 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.