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


ASINEX-ZINC00055049

 MMsINC code: MMs00066216
Type: Neutral
Formula: C15H10BrN3O
SMILES:   Brc1ccc(NC(=O)c2cc3nccnc3cc2)cc1
InChI:   InChI=1/C15H10BrN3O/c16-11-2-4-12(5-3-11)19-15(20)10-1-6-13-14(9-10)18-8-7-17-13/h1-9H,(H,19,20)

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)=89.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.169 g/mol  logS: -3.74446  SlogP: 3.6446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117191  Sterimol/B1: 2.097  Sterimol/B2: 2.79639  Sterimol/B3: 3.02488
  Sterimol/B4: 5.14795  Sterimol/L: 17.832 
 
 Surface and Volume Properties
  Accessible surface: 509.212  Positive charged surface: 261.453  Negative charged surface: 247.759  Volume: 266.125
  Hydrophobic surface: 428.287  Hydrophilic surface: 80.925
 
 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.