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


IBS-ZINC05452345

 MMsINC code: MMs01949095
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1ccccc1C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-14-9-5-4-8-12(14)13-10-15(23)20-18-16(13)17(21-22-18)11-6-2-1-3-7-11/h1-9,13H,10H2,(H2,20,21,22,23)/t13-/m1/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)=93.1557 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: 0.207489  Sterimol/B1: 3.53263  Sterimol/B2: 3.78523  Sterimol/B3: 5.05023
  Sterimol/B4: 5.66261  Sterimol/L: 12.7033 
 
 Surface and Volume Properties
  Accessible surface: 485.735  Positive charged surface: 267.054  Negative charged surface: 218.681  Volume: 291.25
  Hydrophobic surface: 348.34  Hydrophilic surface: 137.395
 
 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.