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


IFLAB-ZINC04160022

 MMsINC code: MMs02023016
Type: Neutral
Formula: C8H11N3O6
SMILES:   O1CC(O)C(O)C(O)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C8H11N3O6/c12-3-2-17-7(6(15)5(3)14)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1

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)=64.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: 0.16168  SlogP: -3.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153668  Sterimol/B1: 2.3059  Sterimol/B2: 3.44926  Sterimol/B3: 4.26562
  Sterimol/B4: 4.77483  Sterimol/L: 12.9529 
 
 Surface and Volume Properties
  Accessible surface: 404.585  Positive charged surface: 281.792  Negative charged surface: 122.793  Volume: 192.125
  Hydrophobic surface: 116.871  Hydrophilic surface: 287.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.