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


PUBCHEM-ZINC03033776

 MMsINC code: MMs02983557
Type: Neutral
Formula: C16H13BrClN3O3
SMILES:   Brc1cc(\C=N\NC(=O)CNC(=O)c2ccccc2Cl)c(O)cc1
InChI:   InChI=1/C16H13BrClN3O3/c17-11-5-6-14(22)10(7-11)8-20-21-15(23)9-19-16(24)12-3-1-2-4-13(12)18/h1-8,22H,9H2,(H,19,24)(H,21,23)/b20-8+

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)=104.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.655 g/mol  logS: -5.17345  SlogP: 2.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236928  Sterimol/B1: 2.31368  Sterimol/B2: 2.43614  Sterimol/B3: 2.55608
  Sterimol/B4: 6.51507  Sterimol/L: 20.7353 
 
 Surface and Volume Properties
  Accessible surface: 619.654  Positive charged surface: 292.374  Negative charged surface: 327.28  Volume: 323.875
  Hydrophobic surface: 472.854  Hydrophilic surface: 146.8
 
 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.