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


PUBCHEM-ZINC00331311

 MMsINC code: MMs02656711
Type: Neutral
Formula: C11H10BrNO
SMILES:   Brc1ncc(OCC)c2c1cccc2
InChI:   InChI=1/C11H10BrNO/c1-2-14-10-7-13-11(12)9-6-4-3-5-8(9)10/h3-7H,2H2,1H3

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)=58.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.111 g/mol  logS: -3.78386  SlogP: 3.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167755  Sterimol/B1: 2.37722  Sterimol/B2: 2.37938  Sterimol/B3: 3.82713
  Sterimol/B4: 6.22847  Sterimol/L: 12.2919 
 
 Surface and Volume Properties
  Accessible surface: 416.072  Positive charged surface: 212.463  Negative charged surface: 192.537  Volume: 204
  Hydrophobic surface: 372.511  Hydrophilic surface: 43.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.