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


PUBCHEM-ZINC06468333

 MMsINC code: MMs03749960
Type: Ionized
Formula: C11H16Cl2N3+
SMILES:   Clc1cc(Cl)cnc1N1CC([NH2+]CC1C)C
InChI:   InChI=1/C11H15Cl2N3/c1-7-6-16(8(2)4-14-7)11-10(13)3-9(12)5-15-11/h3,5,7-8,14H,4,6H2,1-2H3/p+1/t7-,8+/m0/s1

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)=82.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.176 g/mol  logS: -2.3798  SlogP: 1.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138889  Sterimol/B1: 2.4863  Sterimol/B2: 3.84529  Sterimol/B3: 3.87823
  Sterimol/B4: 6.83755  Sterimol/L: 13.5254 
 
 Surface and Volume Properties
  Accessible surface: 453.142  Positive charged surface: 274.427  Negative charged surface: 178.715  Volume: 239
  Hydrophobic surface: 367.3  Hydrophilic surface: 85.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03749959
PUBCHEM-ZINC06468333