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


IBS-ZINC03882680

 MMsINC code: MMs01871864
Type: Ionized
Formula: C10H11ClN3O+
SMILES:   Clc1ccc(cc1)-c1nc(on1)CC[NH3+]
InChI:   InChI=1/C10H10ClN3O/c11-8-3-1-7(2-4-8)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)=26.8347 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: 0.0141039  Sterimol/B1: 2.37506  Sterimol/B2: 2.37877  Sterimol/B3: 3.04242
  Sterimol/B4: 5.34542  Sterimol/L: 14.8386 
 
 Surface and Volume Properties
  Accessible surface: 438.207  Positive charged surface: 259.121  Negative charged surface: 179.086  Volume: 202.875
  Hydrophobic surface: 307.044  Hydrophilic surface: 131.163
 
 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:


MMs01871863
IBS-ZINC03882680