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


ASINEX-ZINC04737584

 MMsINC code: MMs00368645
Type: Neutral
Formula: C17H13BrN6O
SMILES:   Brc1cc2c3nnc(nc3[nH]c2cc1)N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C17H13BrN6O/c1-25-12-5-2-10(3-6-12)9-19-23-17-21-16-15(22-24-17)13-8-11(18)4-7-14(13)20-16/h2-9H,1H3,(H2,20,21,23,24)/b19-9+

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)=99.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.236 g/mol  logS: -6.51498  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00150095  Sterimol/B1: 2.37472  Sterimol/B2: 2.37538  Sterimol/B3: 3.55757
  Sterimol/B4: 6.77566  Sterimol/L: 19.7841 
 
 Surface and Volume Properties
  Accessible surface: 620.212  Positive charged surface: 331.656  Negative charged surface: 283.005  Volume: 322.5
  Hydrophobic surface: 466.841  Hydrophilic surface: 153.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.