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


ACROSORGANICS-ZINC00967399

 MMsINC code: MMs00008346
Type: Neutral
Formula: C4H5ClN4
SMILES:   Clc1nc(nc(N)c1)N
InChI:   InChI=1/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)

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)=-37.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.565 g/mol  logS: -1.68805  SlogP: 0.2944  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.66445e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 4.50199
  Sterimol/B4: 4.58024  Sterimol/L: 8.94064 
 
 Surface and Volume Properties
  Accessible surface: 294.995  Positive charged surface: 161.836  Negative charged surface: 133.159  Volume: 117.375
  Hydrophobic surface: 104.737  Hydrophilic surface: 190.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.