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


CHEMDIV-ZINC00533519

 MMsINC code: MMs00854912
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)CCC
InChI:   InChI=1/C8H14N4O2/c1-3-4-12-6-5(9-7(13)10-6)11(2)8(12)14/h5-6H,3-4H2,1-2H3,(H2,9,10,13)/t5-,6-/m1/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)=25.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: 0.00574  SlogP: -0.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834108  Sterimol/B1: 2.54846  Sterimol/B2: 3.38311  Sterimol/B3: 4.17001
  Sterimol/B4: 5.24963  Sterimol/L: 11.2812 
 
 Surface and Volume Properties
  Accessible surface: 396.401  Positive charged surface: 297.637  Negative charged surface: 98.7636  Volume: 184.375
  Hydrophobic surface: 228.394  Hydrophilic surface: 168.007
 
 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.