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


PUBCHEM-ZINC05757148

 MMsINC code: MMs03372367
Type: Neutral
Formula: C22H16ClN3O3
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2ncnc3c2ccc(c3)C(O)=O)cc1
InChI:   InChI=1/C22H16ClN3O3/c23-16-4-1-14(2-5-16)12-29-18-8-6-17(7-9-18)26-21-19-10-3-15(22(27)28)11-20(19)24-13-25-21/h1-11,13H,12H2,(H,27,28)(H,24,25,26)

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)=96.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -6.58797  SlogP: 5.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192082  Sterimol/B1: 2.51816  Sterimol/B2: 2.88233  Sterimol/B3: 4.30214
  Sterimol/B4: 5.98573  Sterimol/L: 23.373 
 
 Surface and Volume Properties
  Accessible surface: 671.96  Positive charged surface: 354.294  Negative charged surface: 312.563  Volume: 363.25
  Hydrophobic surface: 491.851  Hydrophilic surface: 180.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03372368
PUBCHEM-ZINC05757148