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


PUBCHEM-ZINC00439365

 MMsINC code: MMs02683634
Type: Neutral
Formula: C18H13ClN4O
SMILES:   Clc1ccc(cc1)C1=NC(=O)Nc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C18H13ClN4O/c19-14-8-6-13(7-9-14)16-15-10-20-23(17(15)22-18(24)21-16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,22,24)

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)=83.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.782 g/mol  logS: -5.10285  SlogP: 4.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805971  Sterimol/B1: 2.32328  Sterimol/B2: 3.59854  Sterimol/B3: 5.64993
  Sterimol/B4: 6.37883  Sterimol/L: 16.5757 
 
 Surface and Volume Properties
  Accessible surface: 556.415  Positive charged surface: 270.852  Negative charged surface: 285.564  Volume: 301.75
  Hydrophobic surface: 448.262  Hydrophilic surface: 108.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.