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


PUBCHEM-ZINC02675840

 MMsINC code: MMs02909220
Type: Neutral
Formula: C17H16BrN3O3
SMILES:   Brc1ccccc1C(=O)NCCC(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C17H16BrN3O3/c18-15-4-2-1-3-14(15)17(24)19-10-9-16(23)21-20-11-12-5-7-13(22)8-6-12/h1-8,11,22H,9-10H2,(H,19,24)(H,21,23)/b20-11+

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)=87.4984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.237 g/mol  logS: -4.32108  SlogP: 2.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00293649  Sterimol/B1: 2.32653  Sterimol/B2: 2.45396  Sterimol/B3: 2.55356
  Sterimol/B4: 6.7884  Sterimol/L: 21.6153 
 
 Surface and Volume Properties
  Accessible surface: 635.485  Positive charged surface: 340.437  Negative charged surface: 295.048  Volume: 325.875
  Hydrophobic surface: 475.685  Hydrophilic surface: 159.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.