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


CHEMBLOCK-ZINC04722455

 MMsINC code: MMs00573766
Type: Neutral
Formula: C20H14ClN3O
SMILES:   Clc1ccc(Nc2oc(nn2)-c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C20H14ClN3O/c21-17-10-12-18(13-11-17)22-20-24-23-19(25-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,22,24)

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)=94.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.805 g/mol  logS: -8.73464  SlogP: 5.8006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480306  Sterimol/B1: 2.56077  Sterimol/B2: 2.62002  Sterimol/B3: 3.70664
  Sterimol/B4: 3.8555  Sterimol/L: 21.5849 
 
 Surface and Volume Properties
  Accessible surface: 609.076  Positive charged surface: 274.807  Negative charged surface: 321.826  Volume: 320.375
  Hydrophobic surface: 522.8  Hydrophilic surface: 86.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.