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


ASINEX-ZINC00611112

MMsINC code: MMs00140670

Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1)CC1CC(=O)N(C1=O)c1ccncc1
InChI:   InChI=1/C16H13ClN2O2/c17-13-3-1-11(2-4-13)9-12-10-15(20)19(16(12)21)14-5-7-18-8-6-14/h1-8,12H,9-10H2/t12-/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)=61.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -2.96105  SlogP: 2.85717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047572  Sterimol/B1: 2.59934  Sterimol/B2: 3.40774  Sterimol/B3: 4.19344
  Sterimol/B4: 5.66703  Sterimol/L: 15.0489 
 
 Surface and Volume Properties
  Accessible surface: 497.54  Positive charged surface: 282.419  Negative charged surface: 215.121  Volume: 268.625
  Hydrophobic surface: 432.748  Hydrophilic surface: 64.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.