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


ALFAAESAR-ZINC02170124

 MMsINC code: MMs00022861
Type: Neutral
Formula: C8H6N2O3
SMILES:   O(CC#N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6N2O3/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2

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)=53.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.147 g/mol  logS: -2.60286  SlogP: 1.49718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115859  Sterimol/B1: 2.37314  Sterimol/B2: 2.37698  Sterimol/B3: 2.7987
  Sterimol/B4: 4.85605  Sterimol/L: 13.4096 
 
 Surface and Volume Properties
  Accessible surface: 361.452  Positive charged surface: 162.494  Negative charged surface: 198.957  Volume: 154.75
  Hydrophobic surface: 175.593  Hydrophilic surface: 185.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.