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PUBCHEM-ZINC01443061

 MMsINC code: MMs02806176
Type: Ionized
Formula: C8H7F4N2+
SMILES:   Fc1cc(ccc1C(=[NH2+])N)C(F)(F)F
InChI:   InChI=1/C8H6F4N2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H3,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.15 g/mol  logS: -3.1649  SlogP: 0.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244356  Sterimol/B1: 2.10403  Sterimol/B2: 2.4675  Sterimol/B3: 2.93365
  Sterimol/B4: 5.01111  Sterimol/L: 10.8842 
 
 Surface and Volume Properties
  Accessible surface: 350.54  Positive charged surface: 160.17  Negative charged surface: 190.37  Volume: 156.875
  Hydrophobic surface: 129.92  Hydrophilic surface: 220.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02806175
PUBCHEM-ZINC01443061