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


NCID-ZINC04933707

 MMsINC code: MMs02416707
Type: Neutral
Formula: C15H19N3O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C15H19N3O8/c1-7(19)23-6-10-12(24-8(2)20)13(25-9(3)21)14(26-10)18-5-4-11(16)17-15(18)22/h4-5,10,12-14H,6H2,1-3H3,(H2,16,17,22)/t10-,12+,13+,14-/m1/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)=62.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.33 g/mol  logS: -1.92662  SlogP: -0.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145972  Sterimol/B1: 2.22621  Sterimol/B2: 3.23288  Sterimol/B3: 4.48063
  Sterimol/B4: 8.84065  Sterimol/L: 14.6455 
 
 Surface and Volume Properties
  Accessible surface: 593.255  Positive charged surface: 375.116  Negative charged surface: 218.14  Volume: 316.125
  Hydrophobic surface: 375.54  Hydrophilic surface: 217.715
 
 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.