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


CHEMBLOCK-ZINC04525137

 MMsINC code: MMs00555179
Type: Ionized
Formula: C18H12ClN2O3-
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3ccccc3)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C18H13ClN2O3/c1-11-14(9-12-5-3-2-4-6-12)17(22)21(20-11)13-7-8-16(19)15(10-13)18(23)24/h2-10H,1H3,(H,23,24)/p-1/b14-9-

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)=85.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.758 g/mol  logS: -5.42267  SlogP: 2.5096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463111  Sterimol/B1: 2.09076  Sterimol/B2: 3.36418  Sterimol/B3: 3.59952
  Sterimol/B4: 8.7058  Sterimol/L: 16.2252 
 
 Surface and Volume Properties
  Accessible surface: 572.909  Positive charged surface: 267.143  Negative charged surface: 305.767  Volume: 303.5
  Hydrophobic surface: 448.144  Hydrophilic surface: 124.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00555178
CHEMBLOCK-ZINC04525137