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


CHEMBRIDGE-ZINC00185934

 MMsINC code: MMs00593977
Type: Neutral
Formula: C14H9BrN2O
SMILES:   Brc1ccccc1\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C14H9BrN2O/c15-10-6-2-4-8-12(10)16-13-9-5-1-3-7-11(9)17-14(13)18/h1-8H,(H,16,17,18)

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)=90.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.143 g/mol  logS: -5.04974  SlogP: 3.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104758  Sterimol/B1: 2.42945  Sterimol/B2: 3.73997  Sterimol/B3: 3.88611
  Sterimol/B4: 7.49865  Sterimol/L: 11.7992 
 
 Surface and Volume Properties
  Accessible surface: 453.14  Positive charged surface: 200.739  Negative charged surface: 252.401  Volume: 239.25
  Hydrophobic surface: 360.486  Hydrophilic surface: 92.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.