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


CHEMDIV-ZINC00468669

 MMsINC code: MMs00853752
Type: Tautomer
Formula: C17H19ClN6
SMILES:   Clc1ccc(-n2ncc3c2ncnc3N2CCN(CC2)CC)cc1
InChI:   InChI=1/C17H19ClN6/c1-2-22-7-9-23(10-8-22)16-15-11-21-24(17(15)20-12-19-16)14-5-3-13(18)4-6-14/h3-6,11-12H,2,7-10H2,1H3

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)=140.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.834 g/mol  logS: -4.39973  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038453  Sterimol/B1: 2.39723  Sterimol/B2: 2.40472  Sterimol/B3: 4.4291
  Sterimol/B4: 6.43252  Sterimol/L: 19.4629 
 
 Surface and Volume Properties
  Accessible surface: 585.891  Positive charged surface: 390.6  Negative charged surface: 189.6  Volume: 318.125
  Hydrophobic surface: 487.207  Hydrophilic surface: 98.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00853751
CHEMDIV-ZINC00468669