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


SYNCHEM-ZINC02563832

 MMsINC code: MMs03944290
Type: Neutral
Formula: C11H12N2O
SMILES:   OCc1ccccc1N1CC=NC1=C
InChI:   InChI=1/C11H12N2O/c1-9-12-6-7-13(9)11-5-3-2-4-10(11)8-14/h2-6,14H,1,7-8H2

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)=58.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.97721  SlogP: 1.8073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278261  Sterimol/B1: 2.27963  Sterimol/B2: 3.94496  Sterimol/B3: 5.63126
  Sterimol/B4: 5.68561  Sterimol/L: 11.3646 
 
 Surface and Volume Properties
  Accessible surface: 392.975  Positive charged surface: 263.766  Negative charged surface: 129.209  Volume: 192.75
  Hydrophobic surface: 248.771  Hydrophilic surface: 144.204
 
 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


MMs03944291
SYNCHEM-ZINC02563832