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


CHEMBLOCK-ZINC00112427

 MMsINC code: MMs00499719
Type: Neutral
Formula: C7H9N3O4
SMILES:   OC(=O)c1n(CC)c(nc1[N+](=O)[O-])C
InChI:   InChI=1/C7H9N3O4/c1-3-9-4(2)8-6(10(13)14)5(9)7(11)12/h3H2,1-2H3,(H,11,12)

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)=41.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -1.42642  SlogP: 1.08422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105772  Sterimol/B1: 2.05571  Sterimol/B2: 3.19239  Sterimol/B3: 3.53571
  Sterimol/B4: 5.93373  Sterimol/L: 9.78714 
 
 Surface and Volume Properties
  Accessible surface: 362.587  Positive charged surface: 202.272  Negative charged surface: 160.315  Volume: 166.375
  Hydrophobic surface: 156.875  Hydrophilic surface: 205.712
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00499720
CHEMBLOCK-ZINC00112427