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


PUBCHEM-ZINC05117046

 MMsINC code: MMs03204668
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1N(N)C(=O)NC=C1
InChI:   InChI=1/C4H5N3O2/c5-7-3(8)1-2-6-4(7)9/h1-2H,5H2,(H,6,9)

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)=29.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.39298  SlogP: -1.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109699  Sterimol/B1: 2.10674  Sterimol/B2: 2.21062  Sterimol/B3: 2.7147
  Sterimol/B4: 5.21083  Sterimol/L: 8.66865 
 
 Surface and Volume Properties
  Accessible surface: 265.6  Positive charged surface: 145.435  Negative charged surface: 120.166  Volume: 103
  Hydrophobic surface: 86.5801  Hydrophilic surface: 179.0199
 
 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: no related molecules available.