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


OTAVA-ZINC05236836

 MMsINC code: MMs02590508
Type: Neutral
Formula: C10H12BrN3OS
SMILES:   Brc1cc(\C=N\N=C(/S)\N)c(OCC)cc1
InChI:   InChI=1/C10H12BrN3OS/c1-2-15-9-4-3-8(11)5-7(9)6-13-14-10(12)16/h3-6H,2H2,1H3,(H3,12,14,16)/b13-6+

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)=54.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.196 g/mol  logS: -4.48341  SlogP: 2.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133277  Sterimol/B1: 2.37694  Sterimol/B2: 2.37893  Sterimol/B3: 2.57037
  Sterimol/B4: 7.49916  Sterimol/L: 14.1791 
 
 Surface and Volume Properties
  Accessible surface: 465.641  Positive charged surface: 262.833  Negative charged surface: 202.808  Volume: 241.125
  Hydrophobic surface: 309.774  Hydrophilic surface: 155.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.