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


BACHEM-ZINC02517133

 MMsINC code: MMs00483331
Type: Neutral
Formula: C12H24N4O4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCCNC(N)=N)C(O)=O
InChI:   InChI=1/C12H24N4O4/c1-12(2,3)20-11(19)16-8(9(17)18)6-4-5-7-15-10(13)14/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18)(H4,13,14,15)/t8-/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)=-14.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.348 g/mol  logS: -1.74325  SlogP: 0.61767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467181  Sterimol/B1: 3.26676  Sterimol/B2: 3.61274  Sterimol/B3: 4.40558
  Sterimol/B4: 6.68734  Sterimol/L: 16.867 
 
 Surface and Volume Properties
  Accessible surface: 573.538  Positive charged surface: 408.603  Negative charged surface: 164.935  Volume: 281.375
  Hydrophobic surface: 251.941  Hydrophilic surface: 321.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.