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ALFAAESAR-ZINC02382080

 MMsINC code: MMs00022940
Type: Neutral
Formula: C8H6F6N2
SMILES:   FC(F)(F)c1cc(cc(N)c1N)C(F)(F)F
InChI:   InChI=1/C8H6F6N2/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.138 g/mol  logS: -2.93974  SlogP: 3.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519229  Sterimol/B1: 2.63773  Sterimol/B2: 2.8151  Sterimol/B3: 3.64301
  Sterimol/B4: 5.95878  Sterimol/L: 9.692 
 
 Surface and Volume Properties
  Accessible surface: 360.884  Positive charged surface: 113.846  Negative charged surface: 247.038  Volume: 166
  Hydrophobic surface: 69.6588  Hydrophilic surface: 291.2252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.