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


NCID-ZINC05134828

 MMsINC code: MMs02444509
Type: Ionized
Formula: C8H8N2O5-2
SMILES:   O=C1C(CC(=O)[O-])C(=NCC1N)C(=O)[O-]
InChI:   InChI=1/C8H10N2O5/c9-4-2-10-6(8(14)15)3(7(4)13)1-5(11)12/h3-4H,1-2,9H2,(H,11,12)(H,14,15)/p-2/t3-,4+/m1/s1

Download   format file 
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)=57.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -0.33919  SlogP: -4.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271155  Sterimol/B1: 2.28321  Sterimol/B2: 2.4679  Sterimol/B3: 4.87063
  Sterimol/B4: 6.81167  Sterimol/L: 10.1398 
 
 Surface and Volume Properties
  Accessible surface: 353.834  Positive charged surface: 170.133  Negative charged surface: 183.701  Volume: 169.625
  Hydrophobic surface: 95.902  Hydrophilic surface: 257.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02444508
NCID-ZINC05134828