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


PUBCHEM-ZINC05133423

 MMsINC code: MMs03208344
Type: Neutral
Formula: C5H8N2O3
SMILES:   O=C1NC(CC1)C(=O)NO
InChI:   InChI=1/C5H8N2O3/c8-4-2-1-3(6-4)5(9)7-10/h3,10H,1-2H2,(H,6,8)(H,7,9)/t3-/m1/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)=45.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.07759  SlogP: -1.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175822  Sterimol/B1: 2.13154  Sterimol/B2: 2.85234  Sterimol/B3: 3.50025
  Sterimol/B4: 4.5651  Sterimol/L: 10.4095 
 
 Surface and Volume Properties
  Accessible surface: 307.891  Positive charged surface: 192.706  Negative charged surface: 115.186  Volume: 122.125
  Hydrophobic surface: 108.979  Hydrophilic surface: 198.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.