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


MAYBRIDGE-ZINC00136038

 MMsINC code: MMs02138313
Type: Neutral
Formula: C15H13NO
SMILES:   O1N=C(CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,15H,11H2/t15-/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)=64.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -3.716  SlogP: 3.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683871  Sterimol/B1: 2.80591  Sterimol/B2: 3.67086  Sterimol/B3: 3.75263
  Sterimol/B4: 4.38232  Sterimol/L: 15.1056 
 
 Surface and Volume Properties
  Accessible surface: 451.958  Positive charged surface: 241.609  Negative charged surface: 210.349  Volume: 227.75
  Hydrophobic surface: 408.423  Hydrophilic surface: 43.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.