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


ASINEX-ZINC00076269

 MMsINC code: MMs00070151
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2N(CC)C(=O)NC2N1CC
InChI:   InChI=1/C8H14N4O2/c1-3-11-5-6(10-7(11)13)12(4-2)8(14)9-5/h5-6H,3-4H2,1-2H3,(H,9,14)(H,10,13)/t5-,6-/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)=-28.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.1197  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201683  Sterimol/B1: 2.29257  Sterimol/B2: 3.912  Sterimol/B3: 4.68408
  Sterimol/B4: 4.86269  Sterimol/L: 11.3178 
 
 Surface and Volume Properties
  Accessible surface: 381.188  Positive charged surface: 273.85  Negative charged surface: 107.338  Volume: 184.875
  Hydrophobic surface: 211.81  Hydrophilic surface: 169.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.