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


ASINEX-ZINC00195495

 MMsINC code: MMs00089939
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1cc2NC(=O)/C(=N/c3ccc(cc3)C)/c2cc1C
InChI:   InChI=1/C16H13BrN2O/c1-9-3-5-11(6-4-9)18-15-12-7-10(2)13(17)8-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20)

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)=87.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -5.68413  SlogP: 4.13884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879333  Sterimol/B1: 3.35096  Sterimol/B2: 3.54768  Sterimol/B3: 5.10555
  Sterimol/B4: 6.31897  Sterimol/L: 12.9672 
 
 Surface and Volume Properties
  Accessible surface: 498.736  Positive charged surface: 247.643  Negative charged surface: 251.093  Volume: 274.875
  Hydrophobic surface: 397.418  Hydrophilic surface: 101.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.