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


IBS-ZINC03882683

MMsINC code: MMs01871867

Type: Ionized
Formula: C10H11ClN3O+
SMILES:   Clc1ccccc1-c1nc(on1)CC[NH3+]
InChI:   InChI=1/C10H10ClN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5-6,12H2/p+1

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)=30.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.671 g/mol  logS: -3.62002  SlogP: 1.17437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440648  Sterimol/B1: 2.51455  Sterimol/B2: 2.62599  Sterimol/B3: 3.36641
  Sterimol/B4: 6.30869  Sterimol/L: 13.7028 
 
 Surface and Volume Properties
  Accessible surface: 432.478  Positive charged surface: 262.161  Negative charged surface: 170.317  Volume: 205
  Hydrophobic surface: 308.624  Hydrophilic surface: 123.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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

  search links for this molecule:  
   
Parent related molecule:


MMs01871866
IBS-ZINC03882683