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


BACHEM-ZINC01567407

 MMsINC code: MMs00482186
Type: Neutral
Formula: C9H19N3O4
SMILES:   OC(=O)C(N)CCCCNCC(N)C(O)=O
InChI:   InChI=1/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)/t6-,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)=44.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.268 g/mol  logS: 0.66281  SlogP: -1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376492  Sterimol/B1: 2.63789  Sterimol/B2: 3.33431  Sterimol/B3: 3.39912
  Sterimol/B4: 4.17004  Sterimol/L: 16.2023 
 
 Surface and Volume Properties
  Accessible surface: 484.177  Positive charged surface: 346.751  Negative charged surface: 137.426  Volume: 218.25
  Hydrophobic surface: 177.326  Hydrophilic surface: 306.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.