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


CHEMBLOCK-ZINC04581499

 MMsINC code: MMs00559685
Type: Neutral
Formula: C17H19N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19N3O6/c1-9-2-4-10(5-3-9)15(24)18-12-6-7-20(17(25)19-12)16-14(23)13(22)11(8-21)26-16/h2-7,11,13-14,16,21-23H,8H2,1H3,(H,18,19,24,25)/t11-,13+,14-,16-/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)=99.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.354 g/mol  logS: -2.59555  SlogP: -0.48838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208696  Sterimol/B1: 3.36819  Sterimol/B2: 3.64958  Sterimol/B3: 4.00765
  Sterimol/B4: 5.15369  Sterimol/L: 19.3171 
 
 Surface and Volume Properties
  Accessible surface: 609.543  Positive charged surface: 379.995  Negative charged surface: 229.548  Volume: 318.875
  Hydrophobic surface: 379.232  Hydrophilic surface: 230.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.