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


PUBCHEM-ZINC06275619

 MMsINC code: MMs03653526
Type: Neutral
Formula: C21H19ClN4
SMILES:   Clc1cc(ccc1)-c1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C
InChI:   InChI=1/C21H19ClN4/c1-13-19(14-7-9-17(10-8-14)26(2)3)18(12-23)21(24)25-20(13)15-5-4-6-16(22)11-15/h4-11H,1-3H3,(H2,24,25)

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)=107.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.864 g/mol  logS: -6.15354  SlogP: 4.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643791  Sterimol/B1: 3.56314  Sterimol/B2: 3.61315  Sterimol/B3: 3.75365
  Sterimol/B4: 7.39479  Sterimol/L: 17.7382 
 
 Surface and Volume Properties
  Accessible surface: 614.993  Positive charged surface: 368.366  Negative charged surface: 243.768  Volume: 350.5
  Hydrophobic surface: 479.877  Hydrophilic surface: 135.116
 
 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.