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


PUBCHEM-ZINC06486884

 MMsINC code: MMs03761696
Type: Neutral
Formula: C8H17N3O4
SMILES:   OC(C(NC(=O)C(N)C)CO)C(N)C=O
InChI:   InChI=1/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)/t4-,5+,6-,7+/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)=72.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: 0.89949  SlogP: -3.3022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122234  Sterimol/B1: 3.13176  Sterimol/B2: 3.19708  Sterimol/B3: 3.32305
  Sterimol/B4: 6.2138  Sterimol/L: 11.7665 
 
 Surface and Volume Properties
  Accessible surface: 415.179  Positive charged surface: 305.913  Negative charged surface: 109.266  Volume: 203.5
  Hydrophobic surface: 143.799  Hydrophilic surface: 271.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03761697
PUBCHEM-ZINC06486884