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PUBCHEM-ZINC01442861

 MMsINC code: MMs02806148
Type: Ionized
Formula: C7H6F3N2+
SMILES:   Fc1c(F)cc(cc1F)C(=[NH2+])N
InChI:   InChI=1/C7H5F3N2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.133 g/mol  logS: -2.69831  SlogP: -0.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719076  Sterimol/B1: 2.18939  Sterimol/B2: 2.61366  Sterimol/B3: 2.78946
  Sterimol/B4: 4.95128  Sterimol/L: 10.088 
 
 Surface and Volume Properties
  Accessible surface: 326.698  Positive charged surface: 176.02  Negative charged surface: 150.679  Volume: 135.375
  Hydrophobic surface: 202.235  Hydrophilic surface: 124.463
 
 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:


MMs02806147
PUBCHEM-ZINC01442861