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


PUBCHEM-ZINC06160966

 MMsINC code: MMs03572239
Type: Neutral
Formula: C18H13BrClN3O
SMILES:   Brc1cc(cc(Cl)c1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C18H13BrClN3O/c1-10-3-4-15-16(5-10)23-18(22-15)12(9-21)6-11-7-13(19)17(24-2)14(20)8-11/h3-8H,1-2H3,(H,22,23)/b12-6+

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)=84.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.679 g/mol  logS: -6.61962  SlogP: 5.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204675  Sterimol/B1: 3.04283  Sterimol/B2: 3.88721  Sterimol/B3: 4.19659
  Sterimol/B4: 4.93039  Sterimol/L: 19.2084 
 
 Surface and Volume Properties
  Accessible surface: 603.401  Positive charged surface: 289.796  Negative charged surface: 313.605  Volume: 329
  Hydrophobic surface: 507.982  Hydrophilic surface: 95.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.