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


PUBCHEM-ZINC01210331

 MMsINC code: MMs02788526
Type: Neutral
Formula: C18H14ClN3
SMILES:   Clc1ccccc1-c1c2c(CCCC2)c(C#N)c(N)c1C#N
InChI:   InChI=1/C18H14ClN3/c19-16-8-4-3-7-13(16)17-12-6-2-1-5-11(12)14(9-20)18(22)15(17)10-21/h3-4,7-8H,1-2,5-6,22H2

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)=88.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.784 g/mol  logS: -6.84453  SlogP: 4.21131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129968  Sterimol/B1: 2.42212  Sterimol/B2: 5.04033  Sterimol/B3: 5.973
  Sterimol/B4: 6.00965  Sterimol/L: 13.7937 
 
 Surface and Volume Properties
  Accessible surface: 509.323  Positive charged surface: 272.094  Negative charged surface: 236.947  Volume: 291
  Hydrophobic surface: 349.664  Hydrophilic surface: 159.659
 
 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: no related molecules available.