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


PUBCHEM-ZINC02003051

 MMsINC code: MMs02844719
Type: Neutral
Formula: C15H14N2O
SMILES:   o1c2c(nc1-c1ccccc1)cc(cc2)CCN
InChI:   InChI=1/C15H14N2O/c16-9-8-11-6-7-14-13(10-11)17-15(18-14)12-4-2-1-3-5-12/h1-7,10H,8-9,16H2

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)=49.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -4.42694  SlogP: 2.99597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205409  Sterimol/B1: 2.62218  Sterimol/B2: 2.9713  Sterimol/B3: 3.53757
  Sterimol/B4: 5.2914  Sterimol/L: 16.6055 
 
 Surface and Volume Properties
  Accessible surface: 488.933  Positive charged surface: 304.764  Negative charged surface: 184.17  Volume: 238.625
  Hydrophobic surface: 380.827  Hydrophilic surface: 108.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02844720
PUBCHEM-ZINC02003051