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


PUBCHEM-ZINC06119103

 MMsINC code: MMs03548079
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1N=CC=C(N)N1O
InChI:   InChI=1/C4H5N3O2/c5-3-1-2-6-4(8)7(3)9/h1-2,9H,5H2

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)=28.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.21731  SlogP: -0.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.46718e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09748  Sterimol/B3: 3.62937
  Sterimol/B4: 4.66205  Sterimol/L: 8.436 
 
 Surface and Volume Properties
  Accessible surface: 265.377  Positive charged surface: 169.289  Negative charged surface: 96.0887  Volume: 103.75
  Hydrophobic surface: 58.5967  Hydrophilic surface: 206.7803
 
 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.