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


FDA-ZINC00002184

 MMsINC code: MMs01724941
Type: Neutral
Formula: C9H9ClN5S+
SMILES:   Clc1ccc2nsnc2c1NC1=[NH+]CCN1
InChI:   InChI=1/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/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)=-3.40169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.725 g/mol  logS: -2.89145  SlogP: -0.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153999  Sterimol/B1: 2.38035  Sterimol/B2: 2.38105  Sterimol/B3: 5.15099
  Sterimol/B4: 5.49235  Sterimol/L: 12.3121 
 
 Surface and Volume Properties
  Accessible surface: 426.037  Positive charged surface: 293.852  Negative charged surface: 132.184  Volume: 211.25
  Hydrophobic surface: 256.72  Hydrophilic surface: 169.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01724942
FDA-ZINC00002184