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


PUBCHEM-ZINC03874755

MMsINC code: MMs03082567

Type: Ionized
Formula: C5H8N3O4-
SMILES:   O=C([O-])C1N(N(O)N=O)CCC1
InChI:   InChI=1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,12H,1-3H2,(H,9,10)/p-1/t4-/m0/s1

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)=13.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -0.38282  SlogP: -1.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142077  Sterimol/B1: 2.76207  Sterimol/B2: 2.88977  Sterimol/B3: 2.95319
  Sterimol/B4: 5.63771  Sterimol/L: 9.37134 
 
 Surface and Volume Properties
  Accessible surface: 322.02  Positive charged surface: 156.257  Negative charged surface: 165.763  Volume: 139.125
  Hydrophobic surface: 215.015  Hydrophilic surface: 107.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03082566
PUBCHEM-ZINC03874755