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


NCID-ZINC04627492

 MMsINC code: MMs02392228
Type: Neutral
Formula: C15H17Cl2N6+
SMILES:   ClCCN(CCCl)c1ccc(cc1)-c1[nH+]c2ncnc(N)c2[nH]1
InChI:   InChI=1/C15H16Cl2N6/c16-5-7-23(8-6-17)11-3-1-10(2-4-11)14-21-12-13(18)19-9-20-15(12)22-14/h1-4,9H,5-8H2,(H3,18,19,20,21,22)/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)=46.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.249 g/mol  logS: -5.62332  SlogP: 2.3052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468793  Sterimol/B1: 3.14431  Sterimol/B2: 3.63329  Sterimol/B3: 3.8908
  Sterimol/B4: 6.9227  Sterimol/L: 16.5612 
 
 Surface and Volume Properties
  Accessible surface: 587.327  Positive charged surface: 348.686  Negative charged surface: 238.64  Volume: 314.125
  Hydrophobic surface: 232.447  Hydrophilic surface: 354.88
 
 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


MMs02392229
NCID-ZINC04627492