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


CHEMDIV-ZINC00077258

 MMsINC code: MMs00830993
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C(C)(C)C
InChI:   InChI=1/C8H14N4O2/c1-8(2,3)12-5-4(10-7(12)14)9-6(13)11-5/h4-5H,1-3H3,(H,10,14)(H2,9,11,13)/t4-,5+/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)=-3.62123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.5529  SlogP: -0.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242695  Sterimol/B1: 2.0374  Sterimol/B2: 3.54818  Sterimol/B3: 4.41949
  Sterimol/B4: 4.63336  Sterimol/L: 10.1323 
 
 Surface and Volume Properties
  Accessible surface: 367.595  Positive charged surface: 251.78  Negative charged surface: 115.816  Volume: 179.625
  Hydrophobic surface: 149.548  Hydrophilic surface: 218.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.