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


ALFAAESAR-ZINC02389418

 MMsINC code: MMs00023087
Type: Neutral
Formula: C14H12N4O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1[nH]nnn1
InChI:   InChI=1/C14H12N4O/c1-2-5-11(6-3-1)10-19-13-8-4-7-12(9-13)14-15-17-18-16-14/h1-9H,10H2,(H,15,16,17,18)

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)=62.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.8394  SlogP: 2.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558777  Sterimol/B1: 3.61714  Sterimol/B2: 3.61899  Sterimol/B3: 3.77046
  Sterimol/B4: 5.68253  Sterimol/L: 15.9937 
 
 Surface and Volume Properties
  Accessible surface: 485.953  Positive charged surface: 235.497  Negative charged surface: 215.96  Volume: 239
  Hydrophobic surface: 398.004  Hydrophilic surface: 87.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00023088
ALFAAESAR-ZINC02389418