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


MAYBRIDGE-ZINC00160989

 MMsINC code: MMs02144145
Type: Neutral
Formula: C18H12N2
SMILES:   N#CCc1c2c(cccc2)c(c2c1cccc2)CC#N
InChI:   InChI=1/C18H12N2/c19-11-9-17-13-5-1-2-6-14(13)18(10-12-20)16-8-4-3-7-15(16)17/h1-8H,9-10H2

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)=88.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.308 g/mol  logS: -5.96544  SlogP: 4.12511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723382  Sterimol/B1: 3.72506  Sterimol/B2: 3.92627  Sterimol/B3: 5.38037
  Sterimol/B4: 6.76265  Sterimol/L: 12.0513 
 
 Surface and Volume Properties
  Accessible surface: 466.589  Positive charged surface: 221.081  Negative charged surface: 226.217  Volume: 258.375
  Hydrophobic surface: 327.021  Hydrophilic surface: 139.568
 
 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.