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


ALFAAESAR-ZINC00153318

 MMsINC code: MMs00019939
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=C(N)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

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)=52.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.5877  SlogP: 1.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186368  Sterimol/B1: 2.36614  Sterimol/B2: 2.43368  Sterimol/B3: 2.50318
  Sterimol/B4: 5.72639  Sterimol/L: 11.2892 
 
 Surface and Volume Properties
  Accessible surface: 349.387  Positive charged surface: 165.887  Negative charged surface: 183.5  Volume: 156
  Hydrophobic surface: 170.076  Hydrophilic surface: 179.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.