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CHEMBRIDGE-ZINC00752157

 MMsINC code: MMs00642743
Type: Neutral
Formula: C14H12F6N4O3
SMILES:   FC(F)(F)COc1nc(nc(OCC(F)(F)F)n1)Nc1ccccc1OC
InChI:   InChI=1/C14H12F6N4O3/c1-25-9-5-3-2-4-8(9)21-10-22-11(26-6-13(15,16)17)24-12(23-10)27-7-14(18,19)20/h2-5H,6-7H2,1H3,(H,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.263 g/mol  logS: -6.19286  SlogP: 4.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401385  Sterimol/B1: 2.36119  Sterimol/B2: 3.41393  Sterimol/B3: 4.03576
  Sterimol/B4: 8.14974  Sterimol/L: 15.7384 
 
 Surface and Volume Properties
  Accessible surface: 608.388  Positive charged surface: 292.556  Negative charged surface: 315.832  Volume: 295.125
  Hydrophobic surface: 279.191  Hydrophilic surface: 329.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.