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


CHEMBLOCK-ZINC03160399

 MMsINC code: MMs00537313
Type: Neutral
Formula: C13H10BrNO2
SMILES:   Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/C=C/C
InChI:   InChI=1/C13H10BrNO2/c1-2-3-7-11-13(16)17-12(15-11)9-5-4-6-10(14)8-9/h2-8H,1H3/b3-2+,11-7-

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)=49.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.132 g/mol  logS: -5.51958  SlogP: 3.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451702  Sterimol/B1: 2.37484  Sterimol/B2: 2.37565  Sterimol/B3: 4.34893
  Sterimol/B4: 7.14255  Sterimol/L: 14.6596 
 
 Surface and Volume Properties
  Accessible surface: 491.328  Positive charged surface: 217.057  Negative charged surface: 274.272  Volume: 240.25
  Hydrophobic surface: 394.419  Hydrophilic surface: 96.909
 
 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.