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


CHEMDIV-ZINC00206818

 MMsINC code: MMs00839752
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)CNC(=O)c1cccnc1
InChI:   InChI=1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

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)=35.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -0.26871  SlogP: -0.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828697  Sterimol/B1: 2.37413  Sterimol/B2: 2.37597  Sterimol/B3: 3.38575
  Sterimol/B4: 3.98201  Sterimol/L: 12.9592 
 
 Surface and Volume Properties
  Accessible surface: 368.756  Positive charged surface: 238.904  Negative charged surface: 129.852  Volume: 162.5
  Hydrophobic surface: 200.535  Hydrophilic surface: 168.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00839753
CHEMDIV-ZINC00206818