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ALFAAESAR-ZINC05240478

 MMsINC code: MMs00025846
Type: Tautomer
Formula: C6H6F4N3+
SMILES:   Fc1c(cc([nH+]c1N)N)C(F)(F)F
InChI:   InChI=1/C6H5F4N3/c7-4-2(6(8,9)10)1-3(11)13-5(4)12/h1H,(H4,11,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.127 g/mol  logS: -1.51816  SlogP: 1.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312689  Sterimol/B1: 2.58514  Sterimol/B2: 2.58599  Sterimol/B3: 3.22315
  Sterimol/B4: 5.83874  Sterimol/L: 8.87606 
 
 Surface and Volume Properties
  Accessible surface: 330.829  Positive charged surface: 169.872  Negative charged surface: 160.957  Volume: 139.875
  Hydrophobic surface: 66.2053  Hydrophilic surface: 264.6237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00025845
ALFAAESAR-ZINC05240478