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


APOLLO-ZINC02577856

MMsINC code: MMs00055314

Type: Tautomer
Formula: C4H5ClN2
SMILES:   Clc1nccn1C
InChI:   InChI=1/C4H5ClN2/c1-7-3-2-6-4(7)5/h2-3H,1H3

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)=10.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.551 g/mol  logS: -1.21914  SlogP: 1.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498651  Sterimol/B1: 2.09807  Sterimol/B2: 2.51282  Sterimol/B3: 2.97673
  Sterimol/B4: 5.16169  Sterimol/L: 8.18458 
 
 Surface and Volume Properties
  Accessible surface: 271.217  Positive charged surface: 163.537  Negative charged surface: 107.68  Volume: 104.125
  Hydrophobic surface: 219.66  Hydrophilic surface: 51.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00055313
APOLLO-ZINC02577856