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


IFLAB-ZINC01680622

 MMsINC code: MMs01985248
Type: Neutral
Formula: C5H3ClN4
SMILES:   Clc1ncnc2n[nH]cc12
InChI:   InChI=1/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)

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)=27.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.56 g/mol  logS: -2.38051  SlogP: 1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.67899e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 4.14256
  Sterimol/B4: 4.47337  Sterimol/L: 9.19252 
 
 Surface and Volume Properties
  Accessible surface: 293.314  Positive charged surface: 135.435  Negative charged surface: 152.043  Volume: 122.75
  Hydrophobic surface: 114.614  Hydrophilic surface: 178.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.