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


PUBCHEM-ZINC04314400

 MMsINC code: MMs03113306
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N=NN(C(C)C)C(C)C)cc1
InChI:   InChI=1/C12H18N4O2/c1-9(2)15(10(3)4)14-13-11-5-7-12(8-6-11)16(17)18/h5-10H,1-4H3/b14-13+

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)=68.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -3.32576  SlogP: 3.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105132  Sterimol/B1: 2.27689  Sterimol/B2: 2.37461  Sterimol/B3: 4.87475
  Sterimol/B4: 6.55743  Sterimol/L: 13.8535 
 
 Surface and Volume Properties
  Accessible surface: 485.638  Positive charged surface: 262.467  Negative charged surface: 223.171  Volume: 248.5
  Hydrophobic surface: 322.611  Hydrophilic surface: 163.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.