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KEYORGANICS-ZINC01388780

 MMsINC code: MMs02098191
Type: Neutral
Formula: C15H8F6N2O
SMILES:   FC(F)(F)c1cc(nc(Oc2cc(ccc2)C(F)(F)F)c1C#N)C
InChI:   InChI=1/C15H8F6N2O/c1-8-5-12(15(19,20)21)11(7-22)13(23-8)24-10-4-2-3-9(6-10)14(16,17)18/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.23 g/mol  logS: -4.99813  SlogP: 5.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12519  Sterimol/B1: 2.05581  Sterimol/B2: 3.63959  Sterimol/B3: 4.55449
  Sterimol/B4: 8.55379  Sterimol/L: 14.2045 
 
 Surface and Volume Properties
  Accessible surface: 515.735  Positive charged surface: 184.764  Negative charged surface: 330.972  Volume: 262.875
  Hydrophobic surface: 251.495  Hydrophilic surface: 264.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.