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


PUBCHEM-ZINC00040971

 MMsINC code: MMs02628849
Type: Neutral
Formula: C13H14N2O
SMILES:   Oc1n[nH]c-2c1C(Cc1cc(ccc1-2)C)C
InChI:   InChI=1/C13H14N2O/c1-7-3-4-10-9(5-7)6-8(2)11-12(10)14-15-13(11)16/h3-5,8H,6H2,1-2H3,(H2,14,15,16)/t8-/m1/s1

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)=43.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -3.6869  SlogP: 2.75029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840108  Sterimol/B1: 3.09953  Sterimol/B2: 3.6131  Sterimol/B3: 3.88444
  Sterimol/B4: 4.98117  Sterimol/L: 12.8296 
 
 Surface and Volume Properties
  Accessible surface: 417.837  Positive charged surface: 259.652  Negative charged surface: 158.185  Volume: 212.5
  Hydrophobic surface: 273.392  Hydrophilic surface: 144.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02628850
PUBCHEM-ZINC00040971