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


ASINEX-ZINC04697520

 MMsINC code: MMs00361014
Type: Tautomer
Formula: C17H17Cl2N3
SMILES:   Clc1ccccc1C1N(C)C(N(C)C1=N)c1ccccc1Cl
InChI:   InChI=1/C17H17Cl2N3/c1-21-15(11-7-3-5-9-13(11)18)16(20)22(2)17(21)12-8-4-6-10-14(12)19/h3-10,15,17,20H,1-2H3/b20-16+/t15-,17-/m1/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)=81.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.25 g/mol  logS: -4.78972  SlogP: 4.77877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305999  Sterimol/B1: 2.06056  Sterimol/B2: 4.0603  Sterimol/B3: 5.87502
  Sterimol/B4: 6.65267  Sterimol/L: 12.8339 
 
 Surface and Volume Properties
  Accessible surface: 528.854  Positive charged surface: 293.018  Negative charged surface: 235.836  Volume: 309.375
  Hydrophobic surface: 498.68  Hydrophilic surface: 30.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00361013
ASINEX-ZINC04697520