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


NCID-ZINC05856375

 MMsINC code: MMs02508787
Type: Neutral
Formula: C16H19N3O9
SMILES:   O1C(CN2CCOC2=O)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H19N3O9/c1-8(20)26-12-10(7-18-5-6-25-16(18)24)28-14(13(12)27-9(2)21)19-4-3-11(22)17-15(19)23/h3-4,10,12-14H,5-7H2,1-2H3,(H,17,22,23)/t10-,12+,13+,14-/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)=32.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.34 g/mol  logS: -1.60257  SlogP: -0.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184639  Sterimol/B1: 2.41157  Sterimol/B2: 2.87345  Sterimol/B3: 5.30655
  Sterimol/B4: 10.482  Sterimol/L: 13.8854 
 
 Surface and Volume Properties
  Accessible surface: 591.966  Positive charged surface: 370.11  Negative charged surface: 221.856  Volume: 332.625
  Hydrophobic surface: 358.094  Hydrophilic surface: 233.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.