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


CHEMDIV-ZINC00210489

 MMsINC code: MMs00840240
Type: Neutral
Formula: C10H7BrFN3O2
SMILES:   BrC=1C(=O)NC(=NC=1Oc1ccc(F)cc1)N
InChI:   InChI=1/C10H7BrFN3O2/c11-7-8(16)14-10(13)15-9(7)17-6-3-1-5(12)2-4-6/h1-4H,(H3,13,14,15,16)

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)=8.13137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.087 g/mol  logS: -4.17582  SlogP: 1.3219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116062  Sterimol/B1: 2.35285  Sterimol/B2: 4.5289  Sterimol/B3: 4.57173
  Sterimol/B4: 5.47046  Sterimol/L: 12.5775 
 
 Surface and Volume Properties
  Accessible surface: 441.531  Positive charged surface: 210.723  Negative charged surface: 230.808  Volume: 212.5
  Hydrophobic surface: 288.923  Hydrophilic surface: 152.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.