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


ASINEX-ZINC00029107

 MMsINC code: MMs00059636
Type: Neutral
Formula: C7H5N3O3
SMILES:   o1nc2c(n1)ccc(C)c2[N+](=O)[O-]
InChI:   InChI=1/C7H5N3O3/c1-4-2-3-5-6(9-13-8-5)7(4)10(11)12/h2-3H,1H3

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)=79.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.135 g/mol  logS: -2.79023  SlogP: 1.43942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558298  Sterimol/B1: 2.85635  Sterimol/B2: 2.87306  Sterimol/B3: 3.51225
  Sterimol/B4: 4.86238  Sterimol/L: 9.43464 
 
 Surface and Volume Properties
  Accessible surface: 325.546  Positive charged surface: 132.736  Negative charged surface: 192.81  Volume: 143.75
  Hydrophobic surface: 151.835  Hydrophilic surface: 173.711
 
 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.