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


CHEMBRIDGE-ZINC00016381

 MMsINC code: MMs00583216
Type: Ionized
Formula: C8H10Cl2N5+
SMILES:   Clc1cc(NC(NC(=[NH2+])N)=N)ccc1Cl
InChI:   InChI=1/C8H9Cl2N5/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/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)=-88.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.109 g/mol  logS: -3.60842  SlogP: 0.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308384  Sterimol/B1: 2.35554  Sterimol/B2: 2.48471  Sterimol/B3: 3.38145
  Sterimol/B4: 6.19172  Sterimol/L: 14.6696 
 
 Surface and Volume Properties
  Accessible surface: 442.691  Positive charged surface: 233.822  Negative charged surface: 208.869  Volume: 206.125
  Hydrophobic surface: 237.808  Hydrophilic surface: 204.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00583214
CHEMBRIDGE-ZINC00016381