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


ENAMINE-ZINC05695124

 MMsINC code: MMs01634604
Type: Neutral
Formula: C16H16ClN4+
SMILES:   Clc1cc(ccc1)/C(=N\Nc1[nH+]c2c([nH]1)cccc2)/CC
InChI:   InChI=1/C16H15ClN4/c1-2-13(11-6-5-7-12(17)10-11)20-21-16-18-14-8-3-4-9-15(14)19-16/h3-10H,2H2,1H3,(H2,18,19,21)/p+1/b20-13+

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)=36.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.785 g/mol  logS: -5.24618  SlogP: 3.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025285  Sterimol/B1: 2.29281  Sterimol/B2: 2.51894  Sterimol/B3: 3.57905
  Sterimol/B4: 9.25225  Sterimol/L: 16.2718 
 
 Surface and Volume Properties
  Accessible surface: 550.857  Positive charged surface: 303.686  Negative charged surface: 247.17  Volume: 286
  Hydrophobic surface: 440.46  Hydrophilic surface: 110.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs01634605
ENAMINE-ZINC05695124