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


OAKWOOD-ZINC02548136

 MMsINC code: MMs02545672
Type: Neutral
Formula: C12H15N3
SMILES:   n1n(-c2ccccc2)c(N)cc1C(C)C
InChI:   InChI=1/C12H15N3/c1-9(2)11-8-12(13)15(14-11)10-6-4-3-5-7-10/h3-9H,13H2,1-2H3

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)=71.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.28786  SlogP: 2.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058503  Sterimol/B1: 2.24584  Sterimol/B2: 2.93337  Sterimol/B3: 4.18771
  Sterimol/B4: 5.79081  Sterimol/L: 13.5676 
 
 Surface and Volume Properties
  Accessible surface: 435.165  Positive charged surface: 262.674  Negative charged surface: 172.491  Volume: 210.625
  Hydrophobic surface: 334.55  Hydrophilic surface: 100.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.