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


OAKWOOD-ZINC00403360

 MMsINC code: MMs02542971
Type: Neutral
Formula: C6H5ClIN
SMILES:   Ic1cc(Cl)ccc1N
InChI:   InChI=1/C6H5ClIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

Download   format file 
Drug Similarity  |  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)=29.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.47 g/mol  logS: -2.83157  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.76949e-07  Sterimol/B1: 2.35614  Sterimol/B2: 2.35986  Sterimol/B3: 2.63457
  Sterimol/B4: 6.27547  Sterimol/L: 9.85215 
 
 Surface and Volume Properties
  Accessible surface: 330.258  Positive charged surface: 109.847  Negative charged surface: 220.411  Volume: 150
  Hydrophobic surface: 280.354  Hydrophilic surface: 49.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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: no related molecules available.