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


NCID-ZINC01595944

 MMsINC code: MMs02250116
Type: Neutral
Formula: C4H4ClN3
SMILES:   Clc1nc(N)ccn1
InChI:   InChI=1/C4H4ClN3/c5-4-7-2-1-3(6)8-4/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)=-4.16094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.55 g/mol  logS: -1.65591  SlogP: 0.7122  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.87304e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09867  Sterimol/B3: 2.7414
  Sterimol/B4: 5.3734  Sterimol/L: 8.69587 
 
 Surface and Volume Properties
  Accessible surface: 274.903  Positive charged surface: 145.689  Negative charged surface: 129.214  Volume: 107.375
  Hydrophobic surface: 160.74  Hydrophilic surface: 114.163
 
 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.