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


NCID-ZINC01757130

MMsINC code: MMs02365257

Type: Ionized
Formula: C9H14Cl2N3O2+
SMILES:   ClCC[NH+](CC=1NC(=O)NC(=O)C=1)CCCl
InChI:   InChI=1/C9H13Cl2N3O2/c10-1-3-14(4-2-11)6-7-5-8(15)13-9(16)12-7/h5H,1-4,6H2,(H2,12,13,15,16)/p+1

Download   format file 
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)=7.12091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.136 g/mol  logS: -2.11591  SlogP: -0.9278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195881  Sterimol/B1: 2.43476  Sterimol/B2: 4.92972  Sterimol/B3: 5.05763
  Sterimol/B4: 5.5423  Sterimol/L: 12.5202 
 
 Surface and Volume Properties
  Accessible surface: 466.407  Positive charged surface: 230.805  Negative charged surface: 235.601  Volume: 228.5
  Hydrophobic surface: 159.897  Hydrophilic surface: 306.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02365256
NCID-ZINC01757130