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


MAYBRIDGE-ZINC00129626

 MMsINC code: MMs02136950
Type: Neutral
Formula: C8H10N2O3
SMILES:   OC(=O)c1c(cc(nc1NO)C)C
InChI:   InChI=1/C8H10N2O3/c1-4-3-5(2)9-7(10-13)6(4)8(11)12/h3,13H,1-2H3,(H,9,10)(H,11,12)

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)=54.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -0.71898  SlogP: 1.19774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588207  Sterimol/B1: 2.21153  Sterimol/B2: 2.86167  Sterimol/B3: 2.87755
  Sterimol/B4: 8.25783  Sterimol/L: 10.6567 
 
 Surface and Volume Properties
  Accessible surface: 376.985  Positive charged surface: 226.105  Negative charged surface: 150.88  Volume: 165.75
  Hydrophobic surface: 198.197  Hydrophilic surface: 178.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02136951
MAYBRIDGE-ZINC00129626