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


MAYBRIDGE-ZINC00047607

 MMsINC code: MMs02126636
Type: Neutral
Formula: C8H10ClN4+
SMILES:   Clc1ccc(cc1)\C=N\NC(=[NH2+])N
InChI:   InChI=1/C8H9ClN4/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/p+1/b12-5+

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)=-18.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.649 g/mol  logS: -2.62812  SlogP: -0.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.38377e-07  Sterimol/B1: 2.0973  Sterimol/B2: 2.09961  Sterimol/B3: 2.55187
  Sterimol/B4: 5.2833  Sterimol/L: 14.4381 
 
 Surface and Volume Properties
  Accessible surface: 408.517  Positive charged surface: 242.371  Negative charged surface: 166.146  Volume: 183.75
  Hydrophobic surface: 228.862  Hydrophilic surface: 179.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs02126637
MAYBRIDGE-ZINC00047607