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


NANOSIN-ZINC04421196

 MMsINC code: MMs02206673
Type: Neutral
Formula: C12H7ClN4O3
SMILES:   Clc1cc(Nc2ccccc2)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C12H7ClN4O3/c13-8-6-9(14-7-4-2-1-3-5-7)12(17(18)19)11-10(8)15-20-16-11/h1-6,14H

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)=128.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.666 g/mol  logS: -4.98437  SlogP: 3.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059303  Sterimol/B1: 2.9952  Sterimol/B2: 3.31548  Sterimol/B3: 5.03731
  Sterimol/B4: 5.51297  Sterimol/L: 13.3502 
 
 Surface and Volume Properties
  Accessible surface: 449.574  Positive charged surface: 163.781  Negative charged surface: 285.793  Volume: 228.5
  Hydrophobic surface: 266.118  Hydrophilic surface: 183.456
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.