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


PUBCHEM-ZINC05133263

 MMsINC code: MMs03208177
Type: Neutral
Formula: C3H3N3O3
SMILES:   O=C1NC(=O)N(N=O)C1
InChI:   InChI=1/C3H3N3O3/c7-2-1-6(5-9)3(8)4-2/h1H2,(H,4,7,8)

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)=4.84337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.075 g/mol  logS: -0.57383  SlogP: -0.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571118  Sterimol/B1: 2.10077  Sterimol/B2: 2.38078  Sterimol/B3: 2.38232
  Sterimol/B4: 4.72308  Sterimol/L: 9.17673 
 
 Surface and Volume Properties
  Accessible surface: 258.684  Positive charged surface: 117.944  Negative charged surface: 140.741  Volume: 91.625
  Hydrophobic surface: 108.707  Hydrophilic surface: 149.977
 
 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.