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


ASINEX-ZINC00229602

 MMsINC code: MMs00094936
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cc(O)ccc1
InChI:   InChI=1/C17H13ClN4O2/c18-13-6-4-12(5-7-13)15-9-16(21-20-15)17(24)22-19-10-11-2-1-3-14(23)8-11/h1-10,23H,(H,20,21)(H,22,24)/b19-10+

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)=79.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -4.89463  SlogP: 3.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00061311  Sterimol/B1: 2.14672  Sterimol/B2: 2.18036  Sterimol/B3: 2.55352
  Sterimol/B4: 5.45795  Sterimol/L: 21.4939 
 
 Surface and Volume Properties
  Accessible surface: 594.349  Positive charged surface: 292.096  Negative charged surface: 302.253  Volume: 304.5
  Hydrophobic surface: 403.909  Hydrophilic surface: 190.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules: no related molecules available.