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


SIAL-ZINC04544494

 MMsINC code: MMs03921824
Type: Neutral
Formula: C12H20N2O8
SMILES:   OC(C(O)C(O)CO)c1ncc(nc1)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9+,10+,11-,12-/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)=145.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: 2.49876  SlogP: -3.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540609  Sterimol/B1: 2.52373  Sterimol/B2: 2.99981  Sterimol/B3: 4.77301
  Sterimol/B4: 5.10957  Sterimol/L: 17.6204 
 
 Surface and Volume Properties
  Accessible surface: 546.944  Positive charged surface: 410.013  Negative charged surface: 136.931  Volume: 274.625
  Hydrophobic surface: 223.74  Hydrophilic surface: 323.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.