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


PUBCHEM-ZINC05830115

 MMsINC code: MMs03404999
Type: Ionized
Formula: C6H6N2O4-2
SMILES:   O=C([O-])C(N)C(CC(=O)[O-])C#N
InChI:   InChI=1/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/p-2/t3-,5+/m1/s1

Download   format file 
Drug Similarity  |  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)=34.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: 0.18975  SlogP: -3.65662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153705  Sterimol/B1: 2.66775  Sterimol/B2: 2.95847  Sterimol/B3: 3.54521
  Sterimol/B4: 5.29964  Sterimol/L: 10.8176 
 
 Surface and Volume Properties
  Accessible surface: 330.1  Positive charged surface: 135.963  Negative charged surface: 194.137  Volume: 141.5
  Hydrophobic surface: 52.6309  Hydrophilic surface: 277.4691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03404998
PUBCHEM-ZINC05830115