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MAYBRIDGE-ZINC00114288

 MMsINC code: MMs02133971
Type: Neutral
Formula: C12H6F3N3O3
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1nc(on1)-c1oncc1
InChI:   InChI=1/C12H6F3N3O3/c13-12(14,15)19-8-3-1-7(2-4-8)10-17-11(21-18-10)9-5-6-16-20-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.192 g/mol  logS: -5.84205  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00588328  Sterimol/B1: 2.46224  Sterimol/B2: 2.63526  Sterimol/B3: 2.64187
  Sterimol/B4: 5.69346  Sterimol/L: 17.1002 
 
 Surface and Volume Properties
  Accessible surface: 464.882  Positive charged surface: 188.302  Negative charged surface: 276.579  Volume: 223
  Hydrophobic surface: 266.151  Hydrophilic surface: 198.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.