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


PUBCHEM-ZINC01408868

 MMsINC code: MMs02801591
Type: Neutral
Formula: C13H8ClN7O
SMILES:   Clc1ccc(NC(=O)C=2N=Nc3n(ncc3C#N)C=2N)cc1
InChI:   InChI=1/C13H8ClN7O/c14-8-1-3-9(4-2-8)18-13(22)10-11(16)21-12(20-19-10)7(5-15)6-17-21/h1-4,6H,16H2,(H,18,22)

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)=96.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.708 g/mol  logS: -3.70986  SlogP: 2.22898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171154  Sterimol/B1: 2.12974  Sterimol/B2: 3.24427  Sterimol/B3: 3.50796
  Sterimol/B4: 5.33458  Sterimol/L: 17.5971 
 
 Surface and Volume Properties
  Accessible surface: 522.284  Positive charged surface: 254.348  Negative charged surface: 267.936  Volume: 258.375
  Hydrophobic surface: 340.671  Hydrophilic surface: 181.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.