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


AURORAFEINCHEMIE-ZINC00087679

 MMsINC code: MMs00445788
Type: Neutral
Formula: C16H13N3
SMILES:   n1nc(Nc2ccccc2)ccc1-c1ccccc1
InChI:   InChI=1/C16H13N3/c1-3-7-13(8-4-1)15-11-12-16(19-18-15)17-14-9-5-2-6-10-14/h1-12H,(H,17,19)

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)=88.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.301 g/mol  logS: -4.44632  SlogP: 3.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172197  Sterimol/B1: 2.55972  Sterimol/B2: 3.0064  Sterimol/B3: 3.43529
  Sterimol/B4: 5.62179  Sterimol/L: 16.0052 
 
 Surface and Volume Properties
  Accessible surface: 482.605  Positive charged surface: 256.893  Negative charged surface: 220.305  Volume: 249.875
  Hydrophobic surface: 429.906  Hydrophilic surface: 52.699
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.