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


ALFAAESAR-ZINC01402616

 MMsINC code: MMs00021229
Type: Neutral
Formula: C4H4ClN3
SMILES:   Clc1cnc(nc1)N
InChI:   InChI=1/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)

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)=-8.29162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.55 g/mol  logS: -1.34465  SlogP: 0.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.05574e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 2.43101
  Sterimol/B4: 4.81565  Sterimol/L: 9.78738 
 
 Surface and Volume Properties
  Accessible surface: 274.924  Positive charged surface: 167.806  Negative charged surface: 107.118  Volume: 108
  Hydrophobic surface: 164.932  Hydrophilic surface: 109.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.