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


CHEMBRIDGE-ZINC00111412

 MMsINC code: MMs00588761
Type: Neutral
Formula: C14H12BrN3O
SMILES:   Brc1cc(CNc2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C14H12BrN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-7,19H,8H2,(H2,16,17,18)

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)=35.1576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.174 g/mol  logS: -4.69912  SlogP: 3.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723979  Sterimol/B1: 2.92858  Sterimol/B2: 4.10808  Sterimol/B3: 4.19971
  Sterimol/B4: 4.2393  Sterimol/L: 15.8232 
 
 Surface and Volume Properties
  Accessible surface: 517.36  Positive charged surface: 253.868  Negative charged surface: 263.493  Volume: 258.75
  Hydrophobic surface: 394.362  Hydrophilic surface: 122.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.