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


ASINEX-ZINC05002978

 MMsINC code: MMs00432444
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C/c1ccccc1O
InChI:   InChI=1/C14H11BrN2O2/c15-12-6-3-5-10(8-12)14(19)17-16-9-11-4-1-2-7-13(11)18/h1-9,18H,(H,17,19)/b16-9-

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)=106.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.26659  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361515  Sterimol/B1: 2.097  Sterimol/B2: 3.9023  Sterimol/B3: 4.29373
  Sterimol/B4: 6.18528  Sterimol/L: 13.8355 
 
 Surface and Volume Properties
  Accessible surface: 492.334  Positive charged surface: 229.088  Negative charged surface: 263.246  Volume: 258.25
  Hydrophobic surface: 366.771  Hydrophilic surface: 125.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.