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APOLLO-ZINC02382110

MMsINC code: MMs00051744

Type: Neutral
Formula: C7H6F4N+
SMILES:   Fc1c(F)c(cc(F)c1F)C[NH3+]
InChI:   InChI=1/C7H5F4N/c8-4-1-3(2-12)5(9)7(11)6(4)10/h1H,2,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.124 g/mol  logS: -2.20533  SlogP: 1.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582698  Sterimol/B1: 2.5321  Sterimol/B2: 2.75385  Sterimol/B3: 2.89151
  Sterimol/B4: 5.42393  Sterimol/L: 10.1878 
 
 Surface and Volume Properties
  Accessible surface: 318.284  Positive charged surface: 173.815  Negative charged surface: 144.469  Volume: 135.875
  Hydrophobic surface: 245.698  Hydrophilic surface: 72.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00051745
APOLLO-ZINC02382110