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


ACROSORGANICS-ZINC03861310

 MMsINC code: MMs00015835
Type: Neutral
Formula: C6H6BrN
SMILES:   Brc1cc(N)ccc1
InChI:   InChI=1/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

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)=22.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.025 g/mol  logS: -2.19615  SlogP: 2.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20626e-07  Sterimol/B1: 2.16404  Sterimol/B2: 2.16796  Sterimol/B3: 2.4858
  Sterimol/B4: 6.02859  Sterimol/L: 8.88573 
 
 Surface and Volume Properties
  Accessible surface: 305.54  Positive charged surface: 133.296  Negative charged surface: 172.243  Volume: 129
  Hydrophobic surface: 243.249  Hydrophilic surface: 62.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.