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


PUBCHEM-ZINC03622965

 MMsINC code: MMs03024876
Type: Neutral
Formula: C9H12BrN
SMILES:   BrC(CNC)c1ccccc1
InChI:   InChI=1/C9H12BrN/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1

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)=37.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.106 g/mol  logS: -2.21891  SlogP: 2.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100647  Sterimol/B1: 2.47317  Sterimol/B2: 3.7466  Sterimol/B3: 3.92899
  Sterimol/B4: 5.44934  Sterimol/L: 12.3022 
 
 Surface and Volume Properties
  Accessible surface: 387.206  Positive charged surface: 224.023  Negative charged surface: 163.183  Volume: 183.625
  Hydrophobic surface: 296.268  Hydrophilic surface: 90.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03024877
PUBCHEM-ZINC03622965