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


ASINEX-ZINC00226437

 MMsINC code: MMs00094388
Type: Tautomer
Formula: C12H15N3
SMILES:   [nH]1c2c(nc1N1CCCC1)cc(cc2)C
InChI:   InChI=1/C12H15N3/c1-9-4-5-10-11(8-9)14-12(13-10)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)

Download   format file 
Drug Similarity  |  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)=69.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.36003  SlogP: 2.47152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040639  Sterimol/B1: 2.51425  Sterimol/B2: 2.72285  Sterimol/B3: 3.53251
  Sterimol/B4: 5.39838  Sterimol/L: 13.6514 
 
 Surface and Volume Properties
  Accessible surface: 431.986  Positive charged surface: 307.99  Negative charged surface: 123.996  Volume: 206.875
  Hydrophobic surface: 366.244  Hydrophilic surface: 65.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00094387
ASINEX-ZINC00226437