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


CHEMBLOCK-ZINC04737934

 MMsINC code: MMs00575221
Type: Neutral
Formula: C16H12BrN3O3
SMILES:   Brc1cc(c2NC(=O)/C(=N\NC(=O)c3ccccc3O)/c2c1)C
InChI:   InChI=1/C16H12BrN3O3/c1-8-6-9(17)7-11-13(8)18-16(23)14(11)19-20-15(22)10-4-2-3-5-12(10)21/h2-7,21H,1H3,(H,20,22)(H,18,19,23)

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)=105.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.194 g/mol  logS: -5.07679  SlogP: 2.54932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336921  Sterimol/B1: 2.06742  Sterimol/B2: 2.50404  Sterimol/B3: 2.7667
  Sterimol/B4: 7.48762  Sterimol/L: 16.6199 
 
 Surface and Volume Properties
  Accessible surface: 560.552  Positive charged surface: 267.578  Negative charged surface: 292.973  Volume: 293.875
  Hydrophobic surface: 399.813  Hydrophilic surface: 160.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.