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


CHEMDIV-ZINC00484164

 MMsINC code: MMs00853911
Type: Neutral
Formula: C14H15BrN2O2
SMILES:   Brc1c(n(nc1C)Cc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-4-6-12(7-5-11)14(18)19-3/h4-7H,8H2,1-3H3

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)=61.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.19 g/mol  logS: -3.58173  SlogP: 3.36374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118646  Sterimol/B1: 2.45732  Sterimol/B2: 3.46366  Sterimol/B3: 5.26503
  Sterimol/B4: 6.55362  Sterimol/L: 15.1728 
 
 Surface and Volume Properties
  Accessible surface: 525.021  Positive charged surface: 304.199  Negative charged surface: 220.823  Volume: 275.625
  Hydrophobic surface: 454.429  Hydrophilic surface: 70.592
 
 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.