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


IBS-ZINC05452475

 MMsINC code: MMs01949250
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1cc(ccc1)C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-13-8-4-7-12(9-13)14-10-15(23)20-18-16(14)17(21-22-18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H2,20,21,22,23)/t14-/m0/s1

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)=80.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.783 g/mol  logS: -5.17199  SlogP: 4.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261863  Sterimol/B1: 3.80295  Sterimol/B2: 4.50447  Sterimol/B3: 5.35354
  Sterimol/B4: 5.37233  Sterimol/L: 12.8719 
 
 Surface and Volume Properties
  Accessible surface: 524.27  Positive charged surface: 258.883  Negative charged surface: 265.387  Volume: 293.375
  Hydrophobic surface: 399.569  Hydrophilic surface: 124.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.