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


PUBCHEM-ZINC05704949

 MMsINC code: MMs03354190
Type: Neutral
Formula: C18H12Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)C(=O)N\N=C\c1ccc2c(cccc2)c1O
InChI:   InChI=1/C18H12Cl2N2O2/c19-15-8-7-12(9-16(15)20)18(24)22-21-10-13-6-5-11-3-1-2-4-14(11)17(13)23/h1-10,23H,(H,22,24)/b21-10+

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)=109.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.212 g/mol  logS: -6.52266  SlogP: 4.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000929572  Sterimol/B1: 2.11204  Sterimol/B2: 2.1833  Sterimol/B3: 3.58776
  Sterimol/B4: 5.44373  Sterimol/L: 19.6686 
 
 Surface and Volume Properties
  Accessible surface: 589.891  Positive charged surface: 257.377  Negative charged surface: 321.442  Volume: 310.5
  Hydrophobic surface: 492.349  Hydrophilic surface: 97.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.