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


PUBCHEM-ZINC05285153

 MMsINC code: MMs03232948
Type: Neutral
Formula: C13H14N2
SMILES:   [nH]1nc-2c(Cc3c-2cccc3)c1C(C)C
InChI:   InChI=1/C13H14N2/c1-8(2)12-11-7-9-5-3-4-6-10(9)13(11)15-14-12/h3-6,8H,7H2,1-2H3,(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)=68.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -3.09046  SlogP: 3.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704124  Sterimol/B1: 2.37447  Sterimol/B2: 3.72602  Sterimol/B3: 4.31999
  Sterimol/B4: 4.87476  Sterimol/L: 12.8513 
 
 Surface and Volume Properties
  Accessible surface: 422.761  Positive charged surface: 274.899  Negative charged surface: 147.862  Volume: 208.75
  Hydrophobic surface: 320.589  Hydrophilic surface: 102.172
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.