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


PUBCHEM-ZINC04210564

 MMsINC code: MMs03100929
Type: Neutral
Formula: C17H12ClN3O2
SMILES:   Clc1nc2c(cc1\C=N\NC(=O)c1ccccc1O)cccc2
InChI:   InChI=1/C17H12ClN3O2/c18-16-12(9-11-5-1-3-7-14(11)20-16)10-19-21-17(23)13-6-2-4-8-15(13)22/h1-10,22H,(H,21,23)/b19-10+

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)=115.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.755 g/mol  logS: -4.81029  SlogP: 3.3577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00076819  Sterimol/B1: 2.10764  Sterimol/B2: 2.22111  Sterimol/B3: 3.34599
  Sterimol/B4: 5.26088  Sterimol/L: 18.6469 
 
 Surface and Volume Properties
  Accessible surface: 551.997  Positive charged surface: 287.379  Negative charged surface: 259.082  Volume: 288.75
  Hydrophobic surface: 425.18  Hydrophilic surface: 126.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.