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


NCID-ZINC05648135

 MMsINC code: MMs02482786
Type: Neutral
Formula: C13H17N3O8
SMILES:   O1C(C(=O)NCC(OCC)=O)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C13H17N3O8/c1-2-23-7(18)5-14-11(21)10-8(19)9(20)12(24-10)16-4-3-6(17)15-13(16)22/h3-4,8-10,12,19-20H,2,5H2,1H3,(H,14,21)(H,15,17,22)/t8-,9-,10-,12+/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)=70.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.292 g/mol  logS: -0.98214  SlogP: -2.8221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041339  Sterimol/B1: 3.12647  Sterimol/B2: 3.1616  Sterimol/B3: 3.88859
  Sterimol/B4: 5.11698  Sterimol/L: 19.2917 
 
 Surface and Volume Properties
  Accessible surface: 561.599  Positive charged surface: 367.495  Negative charged surface: 194.104  Volume: 284.625
  Hydrophobic surface: 268.521  Hydrophilic surface: 293.078
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.