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


NANOSIN-ZINC00198368

 MMsINC code: MMs02190754
Type: Neutral
Formula: C15H15BrN2O2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C\N1CCCCC1
InChI:   InChI=1/C15H15BrN2O2/c16-12-7-3-2-6-11(12)14-17-13(15(19)20-14)10-18-8-4-1-5-9-18/h2-3,6-7,10H,1,4-5,8-9H2/b13-10-

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)=113.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.201 g/mol  logS: -4.79829  SlogP: 3.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383728  Sterimol/B1: 2.95424  Sterimol/B2: 3.49133  Sterimol/B3: 4.37466
  Sterimol/B4: 5.86611  Sterimol/L: 14.7956 
 
 Surface and Volume Properties
  Accessible surface: 495.247  Positive charged surface: 291.839  Negative charged surface: 203.408  Volume: 272.5
  Hydrophobic surface: 410.721  Hydrophilic surface: 84.526
 
 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.