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


PUBCHEM-ZINC05965908

 MMsINC code: MMs03465868
Type: Neutral
Formula: C8H18N4O2
SMILES:   OC(=O)C(N)CCCN\C(=N\C)\NC
InChI:   InChI=1/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/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)=-2.80633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.21016  SlogP: -1.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546264  Sterimol/B1: 2.56267  Sterimol/B2: 2.94558  Sterimol/B3: 3.29142
  Sterimol/B4: 6.11141  Sterimol/L: 13.383 
 
 Surface and Volume Properties
  Accessible surface: 452.914  Positive charged surface: 371.456  Negative charged surface: 81.4586  Volume: 203.5
  Hydrophobic surface: 267.94  Hydrophilic surface: 184.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.