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


ASINEX-ZINC04384695

 MMsINC code: MMs00329453
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(cc1-c1cc(cc(C)c1N)C)C
InChI:   InChI=1/C12H15N3/c1-7-4-8(2)12(13)10(5-7)11-6-9(3)14-15-11/h4-6H,13H2,1-3H3,(H,14,15)

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)=61.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.88476  SlogP: 2.58416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412242  Sterimol/B1: 2.17062  Sterimol/B2: 2.7687  Sterimol/B3: 3.03169
  Sterimol/B4: 7.37053  Sterimol/L: 12.8682 
 
 Surface and Volume Properties
  Accessible surface: 432.248  Positive charged surface: 274.877  Negative charged surface: 157.371  Volume: 209.625
  Hydrophobic surface: 344.673  Hydrophilic surface: 87.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.