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


NCID-ZINC05390391

 MMsINC code: MMs02458326
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C(CO)C(O)C(O)C1Nc1ccccc1\C=N/O
InChI:   InChI=1/C12H16N2O5/c15-6-9-10(16)11(17)12(19-9)14-8-4-2-1-3-7(8)5-13-18/h1-5,9-12,14-18H,6H2/b13-5-/t9-,10+,11+,12-/m0/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)=134.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.56726  SlogP: -0.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948423  Sterimol/B1: 3.01889  Sterimol/B2: 3.5584  Sterimol/B3: 3.92761
  Sterimol/B4: 5.9404  Sterimol/L: 13.7773 
 
 Surface and Volume Properties
  Accessible surface: 480.136  Positive charged surface: 332.88  Negative charged surface: 147.256  Volume: 238.625
  Hydrophobic surface: 253.992  Hydrophilic surface: 226.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.