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


IBS-ZINC00520531

MMsINC code: MMs01744681

Type: Neutral
Formula: C16H12ClN5
SMILES:   Clc1cc2c3ncnc(NCc4ncccc4)c3[nH]c2cc1
InChI:   InChI=1/C16H12ClN5/c17-10-4-5-13-12(7-10)14-15(22-13)16(21-9-20-14)19-8-11-3-1-2-6-18-11/h1-7,9,22H,8H2,(H,19,20,21)

Download   format file 
Drug Similarity  |  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)=41.9404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.76 g/mol  logS: -3.89781  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037992  Sterimol/B1: 2.42348  Sterimol/B2: 3.72996  Sterimol/B3: 4.80592
  Sterimol/B4: 6.6381  Sterimol/L: 17.4764 
 
 Surface and Volume Properties
  Accessible surface: 545.354  Positive charged surface: 315.058  Negative charged surface: 224.589  Volume: 277.125
  Hydrophobic surface: 428.456  Hydrophilic surface: 116.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.