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


CHEMSTAR-ZINC03098205

 MMsINC code: MMs01083151
Type: Neutral
Formula: C9H13ClN3+
SMILES:   Clc1cc(NC(=[NH2+])N(C)C)ccc1
InChI:   InChI=1/C9H12ClN3/c1-13(2)9(11)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12)/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)=-23.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.677 g/mol  logS: -2.23286  SlogP: 0.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581917  Sterimol/B1: 2.39727  Sterimol/B2: 3.43576  Sterimol/B3: 3.91767
  Sterimol/B4: 4.45378  Sterimol/L: 12.5793 
 
 Surface and Volume Properties
  Accessible surface: 410.685  Positive charged surface: 272.259  Negative charged surface: 138.426  Volume: 195.125
  Hydrophobic surface: 346.966  Hydrophilic surface: 63.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01083152
CHEMSTAR-ZINC03098205