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


NCID-ZINC01683287

 MMsINC code: MMs02316894
Type: Ionized
Formula: C8H9N2O3-
SMILES:   OCc1c(N)c(ncc1C(=O)[O-])C
InChI:   InChI=1/C8H10N2O3/c1-4-7(9)6(3-11)5(2-10-4)8(12)13/h2,11H,3,9H2,1H3,(H,12,13)/p-1

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)=29.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.171 g/mol  logS: -0.16188  SlogP: -0.90558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470494  Sterimol/B1: 2.54949  Sterimol/B2: 2.73727  Sterimol/B3: 4.01731
  Sterimol/B4: 4.48118  Sterimol/L: 10.246 
 
 Surface and Volume Properties
  Accessible surface: 345.799  Positive charged surface: 213.092  Negative charged surface: 132.707  Volume: 159.5
  Hydrophobic surface: 168.338  Hydrophilic surface: 177.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02316893
NCID-ZINC01683287