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


NANOSIN-ZINC04420329

 MMsINC code: MMs02206523
Type: Neutral
Formula: C17H12BrIN2O2
SMILES:   Ic1cc(C)c(N\C=C\2/N=C(OC/2=O)c2ccc(Br)cc2)cc1
InChI:   InChI=1/C17H12BrIN2O2/c1-10-8-13(19)6-7-14(10)20-9-15-17(22)23-16(21-15)11-2-4-12(18)5-3-11/h2-9,20H,1H3/b15-9-

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)=91.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.103 g/mol  logS: -6.88904  SlogP: 4.61902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256333  Sterimol/B1: 2.29028  Sterimol/B2: 2.37506  Sterimol/B3: 2.51229
  Sterimol/B4: 8.09489  Sterimol/L: 20.0012 
 
 Surface and Volume Properties
  Accessible surface: 614.589  Positive charged surface: 224.238  Negative charged surface: 390.352  Volume: 328.625
  Hydrophobic surface: 525.879  Hydrophilic surface: 88.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.