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


PUBCHEM-ZINC02553050

 MMsINC code: MMs02899949
Type: Neutral
Formula: C17H16BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)CNC(=O)c2ccccc2C)c(O)cc1
InChI:   InChI=1/C17H16BrN3O3/c1-11-4-2-3-5-14(11)17(24)19-10-16(23)21-20-9-12-8-13(18)6-7-15(12)22/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)/b20-9+

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)=108.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.237 g/mol  logS: -4.91308  SlogP: 2.34322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0040112  Sterimol/B1: 1.969  Sterimol/B2: 2.13007  Sterimol/B3: 2.61959
  Sterimol/B4: 6.75332  Sterimol/L: 20.6773 
 
 Surface and Volume Properties
  Accessible surface: 619.318  Positive charged surface: 330.416  Negative charged surface: 288.902  Volume: 325.375
  Hydrophobic surface: 472.552  Hydrophilic surface: 146.766
 
 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.