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


PUBCHEM-ZINC00511217

 MMsINC code: MMs02695971
Type: Neutral
Formula: C14H11ClN2O3
SMILES:   Clc1ccccc1C(=O)NNC(=O)\C=C\c1occc1
InChI:   InChI=1/C14H11ClN2O3/c15-12-6-2-1-5-11(12)14(19)17-16-13(18)8-7-10-4-3-9-20-10/h1-9H,(H,16,18)(H,17,19)/b8-7+

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)=62.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.706 g/mol  logS: -4.57508  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.28498e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09949  Sterimol/B3: 2.5491
  Sterimol/B4: 6.49486  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 520.765  Positive charged surface: 229.689  Negative charged surface: 291.075  Volume: 255.5
  Hydrophobic surface: 420.847  Hydrophilic surface: 99.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.