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


ASINEX-ZINC00622710

 MMsINC code: MMs00141916
Type: Neutral
Formula: C12H10Br2N2O
SMILES:   Brc1cc(Br)ccc1Oc1nc(cc(n1)C)C
InChI:   InChI=1/C12H10Br2N2O/c1-7-5-8(2)16-12(15-7)17-11-4-3-9(13)6-10(11)14/h3-6H,1-2H3

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)=40.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.033 g/mol  logS: -5.47975  SlogP: 4.41074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118907  Sterimol/B1: 1.99016  Sterimol/B2: 3.8223  Sterimol/B3: 4.7615
  Sterimol/B4: 6.51071  Sterimol/L: 14.5117 
 
 Surface and Volume Properties
  Accessible surface: 499.88  Positive charged surface: 208.75  Negative charged surface: 291.13  Volume: 254
  Hydrophobic surface: 481.198  Hydrophilic surface: 18.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.