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


PUBCHEM-ZINC06037235

 MMsINC code: MMs03507263
Type: Neutral
Formula: C4H6N2O3
SMILES:   O=C1N(O)C(=O)NC1C
InChI:   InChI=1/C4H6N2O3/c1-2-3(7)6(9)4(8)5-2/h2,9H,1H3,(H,5,8)/t2-/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)=27.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: -0.27108  SlogP: -0.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131206  Sterimol/B1: 2.49561  Sterimol/B2: 3.51477  Sterimol/B3: 3.63885
  Sterimol/B4: 3.83771  Sterimol/L: 8.8023 
 
 Surface and Volume Properties
  Accessible surface: 278.03  Positive charged surface: 160.22  Negative charged surface: 117.81  Volume: 106.375
  Hydrophobic surface: 76.5501  Hydrophilic surface: 201.4799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.