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


IBS-ZINC00361190

 MMsINC code: MMs01735273
Type: Neutral
Formula: C14H6BrNO2
SMILES:   Brc1c2noc3-c4c(cccc4)C(=O)c(c23)cc1
InChI:   InChI=1/C14H6BrNO2/c15-10-6-5-9-11-12(10)16-18-14(11)8-4-2-1-3-7(8)13(9)17/h1-6H

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)=99.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.111 g/mol  logS: -5.79079  SlogP: 3.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25848e-07  Sterimol/B1: 2.16589  Sterimol/B2: 2.16611  Sterimol/B3: 3.69396
  Sterimol/B4: 5.37093  Sterimol/L: 13.5992 
 
 Surface and Volume Properties
  Accessible surface: 431.311  Positive charged surface: 163.774  Negative charged surface: 262.001  Volume: 227.375
  Hydrophobic surface: 360.172  Hydrophilic surface: 71.139
 
 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.