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


CHEMSTAR-ZINC03870261

 MMsINC code: MMs01085820
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8-/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)=46.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: 0.12835  SlogP: -2.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111472  Sterimol/B1: 2.47891  Sterimol/B2: 2.87066  Sterimol/B3: 3.8602
  Sterimol/B4: 5.66705  Sterimol/L: 12.3711 
 
 Surface and Volume Properties
  Accessible surface: 406.715  Positive charged surface: 272.047  Negative charged surface: 134.668  Volume: 197.375
  Hydrophobic surface: 168.608  Hydrophilic surface: 238.107
 
 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.