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


NCID-ZINC01566194

 MMsINC code: MMs02227561
Type: Neutral
Formula: C8H10N2O3
SMILES:   OC(=O)c1cc[nH]c1CC(=O)NC
InChI:   InChI=1/C8H10N2O3/c1-9-7(11)4-6-5(8(12)13)2-3-10-6/h2-3,10H,4H2,1H3,(H,9,11)(H,12,13)

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)=19.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -0.15802  SlogP: 0.00137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112894  Sterimol/B1: 2.20876  Sterimol/B2: 3.92978  Sterimol/B3: 4.14795
  Sterimol/B4: 4.78772  Sterimol/L: 11.556 
 
 Surface and Volume Properties
  Accessible surface: 376.626  Positive charged surface: 260.849  Negative charged surface: 115.777  Volume: 167.125
  Hydrophobic surface: 190.627  Hydrophilic surface: 185.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02227562
NCID-ZINC01566194