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


ALFAAESAR-ZINC00089361

 MMsINC code: MMs00019540
Type: Ionized
Formula: C8H11ClN5+
SMILES:   Clc1ccccc1NC(NC(=[NH2+])N)=N
InChI:   InChI=1/C8H10ClN5/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/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)=-72.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.664 g/mol  logS: -2.87413  SlogP: -0.64993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249617  Sterimol/B1: 2.16328  Sterimol/B2: 2.49636  Sterimol/B3: 2.85981
  Sterimol/B4: 6.24365  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 413.399  Positive charged surface: 247.745  Negative charged surface: 165.654  Volume: 191.25
  Hydrophobic surface: 218.306  Hydrophilic surface: 195.093
 
 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:


MMs00019538
ALFAAESAR-ZINC00089361