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


PUBCHEM-ZINC06524735

 MMsINC code: MMs03782788
Type: Neutral
Formula: C13H19N3O5
SMILES:   O1C(N2C=CC(=O)NC2=O)C(N2CCOCC2)CC1CO
InChI:   InChI=1/C13H19N3O5/c17-8-9-7-10(15-3-5-20-6-4-15)12(21-9)16-2-1-11(18)14-13(16)19/h1-2,9-10,12,17H,3-8H2,(H,14,18,19)/t9-,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)=61.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.311 g/mol  logS: -0.66787  SlogP: -1.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192874  Sterimol/B1: 2.76725  Sterimol/B2: 3.39802  Sterimol/B3: 4.02822
  Sterimol/B4: 8.72498  Sterimol/L: 12.5565 
 
 Surface and Volume Properties
  Accessible surface: 492.448  Positive charged surface: 367.254  Negative charged surface: 125.194  Volume: 263
  Hydrophobic surface: 308.991  Hydrophilic surface: 183.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03782789
PUBCHEM-ZINC06524735