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


PUBCHEM-ZINC03605767

 MMsINC code: MMs03020243
Type: Neutral
Formula: C19H17ClN6O
SMILES:   Clc1cc(C)c(Oc2nc(nc(n2)N)Nc2ccc(cc2)C#N)c(C)c1C
InChI:   InChI=1/C19H17ClN6O/c1-10-8-15(20)11(2)12(3)16(10)27-19-25-17(22)24-18(26-19)23-14-6-4-13(9-21)5-7-14/h4-8H,1-3H3,(H3,22,23,24,25,26)

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)=25.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.839 g/mol  logS: -6.94596  SlogP: 4.44004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093108  Sterimol/B1: 2.27516  Sterimol/B2: 2.44294  Sterimol/B3: 5.72239
  Sterimol/B4: 7.01118  Sterimol/L: 19.4463 
 
 Surface and Volume Properties
  Accessible surface: 637.927  Positive charged surface: 352.203  Negative charged surface: 285.724  Volume: 346.25
  Hydrophobic surface: 431.612  Hydrophilic surface: 206.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.