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


MAYBRIDGE-ZINC00165579

 MMsINC code: MMs02145024
Type: Neutral
Formula: C16H12ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H12ClN3O/c17-13-8-6-12(7-9-13)16(21)18-15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H2,18,19,20,21)

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)=80.9932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.745 g/mol  logS: -5.23164  SlogP: 3.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20559e-07  Sterimol/B1: 2.09981  Sterimol/B2: 2.10092  Sterimol/B3: 3.27783
  Sterimol/B4: 5.84495  Sterimol/L: 18.2495 
 
 Surface and Volume Properties
  Accessible surface: 530.722  Positive charged surface: 239.373  Negative charged surface: 291.349  Volume: 269.5
  Hydrophobic surface: 431.449  Hydrophilic surface: 99.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.