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


PUBCHEM-ZINC05425361

 MMsINC code: MMs03266481
Type: Neutral
Formula: C15H11N3
SMILES:   n1n(nc2c3c(c4c(c12)cccc4)cccc3)C
InChI:   InChI=1/C15H11N3/c1-18-16-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)15(14)17-18/h2-9H,1H3

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)=85.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.274 g/mol  logS: -4.80643  SlogP: 3.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769159  Sterimol/B1: 2.09787  Sterimol/B2: 2.51313  Sterimol/B3: 6.07937
  Sterimol/B4: 6.08018  Sterimol/L: 11.5491 
 
 Surface and Volume Properties
  Accessible surface: 440.44  Positive charged surface: 248.955  Negative charged surface: 169.342  Volume: 225.25
  Hydrophobic surface: 395.284  Hydrophilic surface: 45.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.