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PUBCHEM-ZINC03134961

 MMsINC code: MMs02999685
Type: Neutral
Formula: C12H6F3N3O
SMILES:   FC(F)(F)c1cc2onc(c2nc1)-c1cccnc1
InChI:   InChI=1/C12H6F3N3O/c13-12(14,15)8-4-9-11(17-6-8)10(18-19-9)7-2-1-3-16-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.194 g/mol  logS: -2.78216  SlogP: 3.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254634  Sterimol/B1: 2.59512  Sterimol/B2: 3.16465  Sterimol/B3: 3.88233
  Sterimol/B4: 4.06576  Sterimol/L: 13.7872 
 
 Surface and Volume Properties
  Accessible surface: 428.751  Positive charged surface: 210.408  Negative charged surface: 218.343  Volume: 209.75
  Hydrophobic surface: 268.428  Hydrophilic surface: 160.323
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.