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


APOLLO-ZINC00111508

 MMsINC code: MMs00042869
Type: Neutral
Formula: C9H7ClN2
SMILES:   Clc1ccc(cc1)-c1nc[nH]c1
InChI:   InChI=1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)

Download   format file 
Drug Similarity  |  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)=27.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.622 g/mol  logS: -3.11857  SlogP: 2.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99148e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.43654
  Sterimol/B4: 4.8773  Sterimol/L: 12.375 
 
 Surface and Volume Properties
  Accessible surface: 355.879  Positive charged surface: 186.549  Negative charged surface: 169.329  Volume: 165.375
  Hydrophobic surface: 293.184  Hydrophilic surface: 62.695
 
 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


MMs00042870
APOLLO-ZINC00111508