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


ASINEX-ZINC04557135

MMsINC code: MMs00351983

Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7+,9-/m0/s1

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)=49.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: 0.1114  SlogP: -2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107538  Sterimol/B1: 2.30815  Sterimol/B2: 3.0298  Sterimol/B3: 3.79654
  Sterimol/B4: 6.66808  Sterimol/L: 12.332 
 
 Surface and Volume Properties
  Accessible surface: 438.816  Positive charged surface: 302.487  Negative charged surface: 136.329  Volume: 217
  Hydrophobic surface: 204.145  Hydrophilic surface: 234.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.