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


ACROSORGANICS-ZINC00055195

 MMsINC code: MMs00003081
Type: Neutral
Formula: C18H10N2
SMILES:   n1c2-c3c4c(-c2nc2c1cccc2)cccc4ccc3
InChI:   InChI=1/C18H10N2/c1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15/h1-10H

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)=122.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.292 g/mol  logS: -5.70682  SlogP: 4.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63008e-06  Sterimol/B1: 2.09744  Sterimol/B2: 2.10637  Sterimol/B3: 4.1287
  Sterimol/B4: 5.523  Sterimol/L: 13.9188 
 
 Surface and Volume Properties
  Accessible surface: 462.048  Positive charged surface: 237.913  Negative charged surface: 202.924  Volume: 245.125
  Hydrophobic surface: 409.029  Hydrophilic surface: 53.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.