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


NCID-ZINC04917965

 MMsINC code: MMs02416095
Type: Neutral
Formula: C4H5N3O3
SMILES:   O=C1NC(=O)N(N=O)CC1
InChI:   InChI=1/C4H5N3O3/c8-3-1-2-7(6-10)4(9)5-3/h1-2H2,(H,5,8,9)

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)=3.77698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.102 g/mol  logS: -0.45575  SlogP: -0.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117618  Sterimol/B1: 2.56419  Sterimol/B2: 3.04907  Sterimol/B3: 3.22852
  Sterimol/B4: 4.47655  Sterimol/L: 9.19076 
 
 Surface and Volume Properties
  Accessible surface: 280.515  Positive charged surface: 142.937  Negative charged surface: 137.578  Volume: 108.875
  Hydrophobic surface: 158.453  Hydrophilic surface: 122.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.