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


PUBCHEM-ZINC00007013

 MMsINC code: MMs02626281
Type: Ionized
Formula: C13H16ClN2+
SMILES:   Clc1ncc(cc1)C=1C2[NH2+]C(CC2)CCC=1
InChI:   InChI=1/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/p+1/t10-,12-/m1/s1

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)=48.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.738 g/mol  logS: -2.18872  SlogP: 2.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181985  Sterimol/B1: 2.44761  Sterimol/B2: 3.99678  Sterimol/B3: 4.52005
  Sterimol/B4: 4.64112  Sterimol/L: 13.4979 
 
 Surface and Volume Properties
  Accessible surface: 437.412  Positive charged surface: 286.434  Negative charged surface: 150.979  Volume: 229.375
  Hydrophobic surface: 371.255  Hydrophilic surface: 66.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02626280
PUBCHEM-ZINC00007013