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


ASINEX-ZINC00075865

 MMsINC code: MMs00070085
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1CC)CC
InChI:   InChI=1/C8H14N4O2/c1-3-11-5-6(10-7(13)9-5)12(4-2)8(11)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)=23.1213 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: 0.11632  Sterimol/B1: 2.42429  Sterimol/B2: 2.8756  Sterimol/B3: 3.59807
  Sterimol/B4: 7.15062  Sterimol/L: 11.5022 
 
 Surface and Volume Properties
  Accessible surface: 393.201  Positive charged surface: 280.669  Negative charged surface: 112.532  Volume: 185.375
  Hydrophobic surface: 208.984  Hydrophilic surface: 184.217
 
 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.