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


NCID-ZINC04991385

 MMsINC code: MMs02425204
Type: Ionized
Formula: C5H7N2O4-
SMILES:   OC1CC(N(N=O)C1)C(=O)[O-]
InChI:   InChI=1/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/p-1/t3-,4-/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)=39.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.121 g/mol  logS: -0.19519  SlogP: -2.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309796  Sterimol/B1: 2.48623  Sterimol/B2: 2.75213  Sterimol/B3: 4.1189
  Sterimol/B4: 5.25005  Sterimol/L: 8.64314 
 
 Surface and Volume Properties
  Accessible surface: 303.778  Positive charged surface: 149.608  Negative charged surface: 154.169  Volume: 127
  Hydrophobic surface: 173.723  Hydrophilic surface: 130.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02425203
NCID-ZINC04991385