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


IBS-ZINC04679509

 MMsINC code: MMs01888641
Type: Neutral
Formula: C13H9BrClN3O2
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)c2cccnc2)c1O
InChI:   InChI=1/C13H9BrClN3O2/c14-11-5-10(15)4-9(12(11)19)7-17-18-13(20)8-2-1-3-16-6-8/h1-7,19H,(H,18,20)/b17-7+

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)=87.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.591 g/mol  logS: -3.74274  SlogP: 2.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135629  Sterimol/B1: 2.14698  Sterimol/B2: 2.27239  Sterimol/B3: 4.62423
  Sterimol/B4: 4.91949  Sterimol/L: 16.8287 
 
 Surface and Volume Properties
  Accessible surface: 523.465  Positive charged surface: 249.289  Negative charged surface: 274.176  Volume: 267.5
  Hydrophobic surface: 414.677  Hydrophilic surface: 108.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.