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


IBS-ZINC00530877

 MMsINC code: MMs01747709
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C16H13ClN2O2/c1-9-15(10-2-4-11(17)5-3-10)16(19-18-9)13-7-6-12(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)

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)=74.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -4.96626  SlogP: 4.11672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15394  Sterimol/B1: 3.19877  Sterimol/B2: 3.4853  Sterimol/B3: 3.95254
  Sterimol/B4: 8.69854  Sterimol/L: 12.4906 
 
 Surface and Volume Properties
  Accessible surface: 514.427  Positive charged surface: 278.864  Negative charged surface: 235.562  Volume: 273.375
  Hydrophobic surface: 357.559  Hydrophilic surface: 156.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.