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


PUBCHEM-ZINC00058302

 MMsINC code: MMs02630884
Type: Neutral
Formula: C13H13N3O3
SMILES:   O1C2OCC1C1n3c4c(nc3NC2(O)C1)cccc4
InChI:   InChI=1/C13H13N3O3/c17-13-5-9(10-6-18-11(13)19-10)16-8-4-2-1-3-7(8)14-12(16)15-13/h1-4,9-11,17H,5-6H2,(H,14,15)/t9-,10-,11-,13-/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)=113.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.76451  SlogP: 0.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160749  Sterimol/B1: 3.50817  Sterimol/B2: 3.88288  Sterimol/B3: 4.06016
  Sterimol/B4: 4.72659  Sterimol/L: 12.2798 
 
 Surface and Volume Properties
  Accessible surface: 419.163  Positive charged surface: 270.559  Negative charged surface: 148.604  Volume: 222.75
  Hydrophobic surface: 281.525  Hydrophilic surface: 137.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.