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


ACROSORGANICS-ZINC00152479

 MMsINC code: MMs00004622
Type: Neutral
Formula: C13H11NO
SMILES:   Oc1ccccc1\C=N\c1ccccc1
InChI:   InChI=1/C13H11NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-10,15H/b14-10+

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)=56.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -2.94767  SlogP: 3.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262988  Sterimol/B1: 2.57011  Sterimol/B2: 2.71179  Sterimol/B3: 3.56742
  Sterimol/B4: 4.00388  Sterimol/L: 14.2034 
 
 Surface and Volume Properties
  Accessible surface: 421.855  Positive charged surface: 240.87  Negative charged surface: 180.985  Volume: 202.625
  Hydrophobic surface: 371.747  Hydrophilic surface: 50.108
 
 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


MMs00004623
ACROSORGANICS-ZINC00152479