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


PUBCHEM-ZINC04824404

 MMsINC code: MMs03175753
Type: Neutral
Formula: C13H16N2O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1OC)cccc2
InChI:   InChI=1/C13H16N2O5/c1-19-13-14-7-4-2-3-5-8(7)15(13)12-11(18)10(17)9(6-16)20-12/h2-5,9-12,16-18H,6H2,1H3/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)=102.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -1.9153  SlogP: -0.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773905  Sterimol/B1: 2.10928  Sterimol/B2: 3.1311  Sterimol/B3: 3.65264
  Sterimol/B4: 7.77944  Sterimol/L: 13.5294 
 
 Surface and Volume Properties
  Accessible surface: 467.766  Positive charged surface: 351.172  Negative charged surface: 116.594  Volume: 248.625
  Hydrophobic surface: 317.529  Hydrophilic surface: 150.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.