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


ASINEX-ZINC00192395

 MMsINC code: MMs00089070
Type: Neutral
Formula: C12H16N4
SMILES:   n1nn(c(c1)C(C)(C)C)-c1ccc(N)cc1
InChI:   InChI=1/C12H16N4/c1-12(2,3)11-8-14-15-16(11)10-6-4-9(13)5-7-10/h4-8H,13H2,1-3H3

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)=85.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.288 g/mol  logS: -1.69863  SlogP: 2.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204896  Sterimol/B1: 2.32643  Sterimol/B2: 2.96605  Sterimol/B3: 5.12563
  Sterimol/B4: 5.7467  Sterimol/L: 11.8898 
 
 Surface and Volume Properties
  Accessible surface: 415.416  Positive charged surface: 262.663  Negative charged surface: 152.753  Volume: 220.375
  Hydrophobic surface: 259.239  Hydrophilic surface: 156.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.