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


PUBCHEM-ZINC04086006

 MMsINC code: MMs03089064
Type: Neutral
Formula: C15H11Cl2N5
SMILES:   Clc1ccccc1N=Nc1c(n[nH]c1N)-c1ccc(Cl)cc1
InChI:   InChI=1/C15H11Cl2N5/c16-10-7-5-9(6-8-10)13-14(15(18)22-20-13)21-19-12-4-2-1-3-11(12)17/h1-8H,(H3,18,20,22)/b21-19+

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)=88.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.194 g/mol  logS: -5.60962  SlogP: 5.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211731  Sterimol/B1: 2.52123  Sterimol/B2: 2.99687  Sterimol/B3: 3.42887
  Sterimol/B4: 8.26798  Sterimol/L: 14.4978 
 
 Surface and Volume Properties
  Accessible surface: 540.398  Positive charged surface: 230.373  Negative charged surface: 310.025  Volume: 285.75
  Hydrophobic surface: 441.243  Hydrophilic surface: 99.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.