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


CHEMBLOCK-ZINC02586687

 MMsINC code: MMs00533049
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)N(C=C1)CC(=O)NCCO
InChI:   InChI=1/C8H11N3O4/c12-4-2-9-7(14)5-11-3-1-6(13)10-8(11)15/h1,3,12H,2,4-5H2,(H,9,14)(H,10,13,15)

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)=5.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.27709  SlogP: -1.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711088  Sterimol/B1: 2.42832  Sterimol/B2: 2.67697  Sterimol/B3: 3.63058
  Sterimol/B4: 5.11069  Sterimol/L: 13.914 
 
 Surface and Volume Properties
  Accessible surface: 410.825  Positive charged surface: 275.78  Negative charged surface: 135.045  Volume: 181.75
  Hydrophobic surface: 193.839  Hydrophilic surface: 216.986
 
 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: no related molecules available.