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


IBS-ZINC05343737

 MMsINC code: MMs01940778
Type: Neutral
Formula: C17H13Cl2N3O3
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2cc(Cl)ccc2O)ccc1OC
InChI:   InChI=1/C17H13Cl2N3O3/c1-25-16-5-3-10(7-12(16)19)20-17(24)14-8-13(21-22-14)11-6-9(18)2-4-15(11)23/h2-8,23H,1H3,(H,20,24)(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)=86.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.215 g/mol  logS: -5.49602  SlogP: 4.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112264  Sterimol/B1: 2.53941  Sterimol/B2: 3.78937  Sterimol/B3: 4.18378
  Sterimol/B4: 5.22355  Sterimol/L: 19.9723 
 
 Surface and Volume Properties
  Accessible surface: 608.504  Positive charged surface: 304.648  Negative charged surface: 303.856  Volume: 318.125
  Hydrophobic surface: 463.532  Hydrophilic surface: 144.972
 
 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.