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


CHEMBRIDGE-ZINC00955116

 MMsINC code: MMs00648339
Type: Neutral
Formula: C16H14IN3O2
SMILES:   Ic1cc2c(ncnc2Nc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C16H14IN3O2/c1-21-14-6-4-11(8-15(14)22-2)20-16-12-7-10(17)3-5-13(12)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

Download   format file 
Drug Similarity  |  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)=92.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.211 g/mol  logS: -5.15828  SlogP: 3.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332507  Sterimol/B1: 2.84944  Sterimol/B2: 3.28394  Sterimol/B3: 3.53229
  Sterimol/B4: 7.47695  Sterimol/L: 15.9108 
 
 Surface and Volume Properties
  Accessible surface: 564.835  Positive charged surface: 344.854  Negative charged surface: 215.084  Volume: 300.625
  Hydrophobic surface: 475.501  Hydrophilic surface: 89.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.