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


CHEMBRIDGE-ZINC04477541

 MMsINC code: MMs00770015
Type: Ionized
Formula: C8H9Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1/C(=N\O)/C[NH3+]
InChI:   InChI=1/C8H8Cl2N2O/c9-5-1-2-6(7(10)3-5)8(4-11)12-13/h1-3,13H,4,11H2/p+1/b12-8+

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)=37.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.079 g/mol  logS: -2.64056  SlogP: 1.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877264  Sterimol/B1: 2.67784  Sterimol/B2: 2.79971  Sterimol/B3: 3.25339
  Sterimol/B4: 5.45715  Sterimol/L: 11.9558 
 
 Surface and Volume Properties
  Accessible surface: 389.473  Positive charged surface: 193.737  Negative charged surface: 195.737  Volume: 184.125
  Hydrophobic surface: 264.236  Hydrophilic surface: 125.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00770014
CHEMBRIDGE-ZINC04477541