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KEYORGANICS-ZINC01391432

 MMsINC code: MMs02099939
Type: Neutral
Formula: C14H8F6N2O2
SMILES:   FC(F)(F)c1ccc(Oc2cc(cnc2C(=O)N)C(F)(F)F)cc1
InChI:   InChI=1/C14H8F6N2O2/c15-13(16,17)7-1-3-9(4-2-7)24-10-5-8(14(18,19)20)6-22-11(10)12(21)23/h1-6H,(H2,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.218 g/mol  logS: -4.42759  SlogP: 4.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818098  Sterimol/B1: 2.36492  Sterimol/B2: 4.63415  Sterimol/B3: 4.68935
  Sterimol/B4: 5.69675  Sterimol/L: 13.6893 
 
 Surface and Volume Properties
  Accessible surface: 507.915  Positive charged surface: 204.166  Negative charged surface: 303.749  Volume: 254.375
  Hydrophobic surface: 181.514  Hydrophilic surface: 326.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.