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


BACHEM-ZINC01576025

 MMsINC code: MMs00482256
Type: Neutral
Formula: C8H15N3O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CN)CO)C
InChI:   InChI=1/C8H15N3O5/c1-4(8(15)16)10-7(14)5(3-12)11-6(13)2-9/h4-5,12H,2-3,9H2,1H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/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)=55.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.224 g/mol  logS: 0.25245  SlogP: -2.9885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617145  Sterimol/B1: 2.13068  Sterimol/B2: 2.88084  Sterimol/B3: 3.21123
  Sterimol/B4: 6.44907  Sterimol/L: 14.9902 
 
 Surface and Volume Properties
  Accessible surface: 453.033  Positive charged surface: 320.715  Negative charged surface: 132.318  Volume: 206.25
  Hydrophobic surface: 159.154  Hydrophilic surface: 293.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.