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


ASINEX-ZINC00630559

 MMsINC code: MMs00143399
Type: Neutral
Formula: C15H9BrN4S
SMILES:   Brc1ccc(cc1)-c1n2N=C(Sc2nn1)c1ccccc1
InChI:   InChI=1/C15H9BrN4S/c16-12-8-6-10(7-9-12)13-17-18-15-20(13)19-14(21-15)11-4-2-1-3-5-11/h1-9H

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)=89.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.235 g/mol  logS: -7.19161  SlogP: 4.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00337764  Sterimol/B1: 2.26112  Sterimol/B2: 2.51975  Sterimol/B3: 4.06226
  Sterimol/B4: 6.72565  Sterimol/L: 15.7105 
 
 Surface and Volume Properties
  Accessible surface: 527.073  Positive charged surface: 194.321  Negative charged surface: 332.752  Volume: 281.875
  Hydrophobic surface: 452.08  Hydrophilic surface: 74.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.