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


PUBCHEM-ZINC00047979

 MMsINC code: MMs02630037
Type: Neutral
Formula: C14H11ClN2O3
SMILES:   Clc1cc(C(=O)N\N=C\c2ccccc2O)c(O)cc1
InChI:   InChI=1/C14H11ClN2O3/c15-10-5-6-13(19)11(7-10)14(20)17-16-8-9-3-1-2-4-12(9)18/h1-8,18-19H,(H,17,20)/b16-8+

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)=93.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.706 g/mol  logS: -3.54854  SlogP: 2.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00224502  Sterimol/B1: 2.15059  Sterimol/B2: 2.24824  Sterimol/B3: 4.22587
  Sterimol/B4: 5.28638  Sterimol/L: 16.4655 
 
 Surface and Volume Properties
  Accessible surface: 513.355  Positive charged surface: 265.969  Negative charged surface: 247.386  Volume: 254.75
  Hydrophobic surface: 370.779  Hydrophilic surface: 142.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.