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


CHEMSTAR-ZINC04014396

 MMsINC code: MMs01086481
Type: Tautomer
Formula: C7H8ClN3
SMILES:   Clc1cc(cc(N)c1)C(N)=N
InChI:   InChI=1/C7H8ClN3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H3,10,11)

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)=25.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.615 g/mol  logS: -2.29293  SlogP: 1.20627  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.84139e-07  Sterimol/B1: 2.0974  Sterimol/B2: 2.09773  Sterimol/B3: 2.9418
  Sterimol/B4: 6.52856  Sterimol/L: 10.373 
 
 Surface and Volume Properties
  Accessible surface: 339.55  Positive charged surface: 173.711  Negative charged surface: 165.84  Volume: 150.25
  Hydrophobic surface: 164.589  Hydrophilic surface: 174.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01086480
CHEMSTAR-ZINC04014396