logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ALFAAESAR-ZINC00157247

 MMsINC code: MMs00020309
Type: Neutral
Formula: C7H5ClFN2+
SMILES:   Clc1cc2[nH]c[nH+]c2cc1F
InChI:   InChI=1/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)/p+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=16.2975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.582 g/mol  logS: -2.80946  SlogP: 1.7745  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28127e-08  Sterimol/B1: 2.09732  Sterimol/B2: 2.09742  Sterimol/B3: 2.56709
  Sterimol/B4: 5.46165  Sterimol/L: 10.6391 
 
 Surface and Volume Properties
  Accessible surface: 316.039  Positive charged surface: 180.154  Negative charged surface: 135.885  Volume: 140.625
  Hydrophobic surface: 207.628  Hydrophilic surface: 108.411
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00020310
ALFAAESAR-ZINC00157247