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MAYBRIDGE-ZINC00122066

 MMsINC code: MMs02135470
Type: Neutral
Formula: C13H8F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(nn1)-c1noc(c1)C
InChI:   InChI=1/C13H8F3N3O2/c1-7-5-10(19-21-7)12-18-17-11(20-12)8-3-2-4-9(6-8)13(14,15)16/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.22 g/mol  logS: -6.02266  SlogP: 4.03032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749548  Sterimol/B1: 2.63474  Sterimol/B2: 2.64258  Sterimol/B3: 3.47079
  Sterimol/B4: 4.67539  Sterimol/L: 16.8728 
 
 Surface and Volume Properties
  Accessible surface: 496.381  Positive charged surface: 189.98  Negative charged surface: 306.402  Volume: 234
  Hydrophobic surface: 285.742  Hydrophilic surface: 210.639
 
 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.