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


CHEMBRIDGE-ZINC01176424

 MMsINC code: MMs00680612
Type: Neutral
Formula: C22H16ClN3O3
SMILES:   Clc1ccc(cc1)-c1[nH]c(-c2cc([N+](=O)[O-])ccc2OC)c(n1)-c1ccccc
1
InChI:   InChI=1/C22H16ClN3O3/c1-29-19-12-11-17(26(27)28)13-18(19)21-20(14-5-3-2-4-6-14)24-22(25-21)15-7-9-16(23)10-8-15/h2-13H,1H3,(H,24,25)

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)=121.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -9.04002  SlogP: 5.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163475  Sterimol/B1: 2.14072  Sterimol/B2: 6.28499  Sterimol/B3: 6.71439
  Sterimol/B4: 7.54361  Sterimol/L: 16.1977 
 
 Surface and Volume Properties
  Accessible surface: 647.672  Positive charged surface: 322.566  Negative charged surface: 325.106  Volume: 366.75
  Hydrophobic surface: 543.181  Hydrophilic surface: 104.491
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.