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


KEYORGANICS-ZINC03069915

 MMsINC code: MMs02112077
Type: Neutral
Formula: C18H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(=O)c1cc([nH]c1)NC(=O)Nc1ccccc1
InChI:   InChI=1/C18H13Cl2N3O2/c19-12-6-7-14(15(20)9-12)17(24)11-8-16(21-10-11)23-18(25)22-13-4-2-1-3-5-13/h1-10,21H,(H2,22,23,25)

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)=80.5069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.227 g/mol  logS: -5.54792  SlogP: 5.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345212  Sterimol/B1: 2.93919  Sterimol/B2: 3.45038  Sterimol/B3: 4.32039
  Sterimol/B4: 5.78154  Sterimol/L: 20.0182 
 
 Surface and Volume Properties
  Accessible surface: 605.447  Positive charged surface: 267.622  Negative charged surface: 337.824  Volume: 323.75
  Hydrophobic surface: 470.815  Hydrophilic surface: 134.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.