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


IBS-ZINC01020253

 MMsINC code: MMs01760358
Type: Tautomer
Formula: C19H12ClN3O4
SMILES:   Clc1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1occc1)c1ncccn1
InChI:   InChI=1/C19H12ClN3O4/c20-12-5-1-4-11(10-12)15-14(16(24)13-6-2-9-27-13)17(25)18(26)23(15)19-21-7-3-8-22-19/h1-10,14-15H/t14-,15-/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)=50.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.775 g/mol  logS: -5.57526  SlogP: 2.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163739  Sterimol/B1: 2.68175  Sterimol/B2: 3.66092  Sterimol/B3: 5.78491
  Sterimol/B4: 8.35199  Sterimol/L: 14.8076 
 
 Surface and Volume Properties
  Accessible surface: 558.913  Positive charged surface: 297.256  Negative charged surface: 261.657  Volume: 324.5
  Hydrophobic surface: 442.052  Hydrophilic surface: 116.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01760357
IBS-ZINC01020253