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


ASINEX-ZINC00634044

 MMsINC code: MMs00143907
Type: Neutral
Formula: C17H15Cl2N3O2
SMILES:   Clc1ccc(Cl)c(OC)c1C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H15Cl2N3O2/c1-24-16-11(19)7-6-10(18)15(16)17(23)20-9-8-14-21-12-4-2-3-5-13(12)22-14/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)

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)=66.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.232 g/mol  logS: -5.13086  SlogP: 3.85077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293935  Sterimol/B1: 2.35069  Sterimol/B2: 3.65766  Sterimol/B3: 3.71544
  Sterimol/B4: 7.58749  Sterimol/L: 18.2271 
 
 Surface and Volume Properties
  Accessible surface: 613.44  Positive charged surface: 335.391  Negative charged surface: 278.049  Volume: 317.125
  Hydrophobic surface: 530.946  Hydrophilic surface: 82.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.