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


CHEMDIV-ZINC06998303

 MMsINC code: MMs01068775
Type: Tautomer
Formula: C19H19ClN4
SMILES:   Clc1c2nncc(N3CCN(CC3)Cc3ccccc3)c2ccc1
InChI:   InChI=1/C19H19ClN4/c20-17-8-4-7-16-18(13-21-22-19(16)17)24-11-9-23(10-12-24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2

Download   format file 
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)=162.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.842 g/mol  logS: -4.44257  SlogP: 3.8718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102142  Sterimol/B1: 2.23506  Sterimol/B2: 4.17301  Sterimol/B3: 4.61031
  Sterimol/B4: 5.74317  Sterimol/L: 17.5777 
 
 Surface and Volume Properties
  Accessible surface: 575.629  Positive charged surface: 336.319  Negative charged surface: 235.713  Volume: 320.375
  Hydrophobic surface: 513.703  Hydrophilic surface: 61.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01068774
CHEMDIV-ZINC06998303