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


PUBCHEM-ZINC06864449

 MMsINC code: MMs03882626
Type: Neutral
Formula: C22H18N6O
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1\C=N\N=C/1\N=NC(C\1)c1ccccc1
InChI:   InChI=1/C22H18N6O/c29-21-12-11-19(25-24-18-9-5-2-6-10-18)13-17(21)15-23-27-22-14-20(26-28-22)16-7-3-1-4-8-16/h1-13,15,20,29H,14H2/b23-15+,25-24-,27-22-/t20-/m0/s1

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)=180.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.427 g/mol  logS: -5.44869  SlogP: 6.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532694  Sterimol/B1: 2.4022  Sterimol/B2: 5.07649  Sterimol/B3: 5.40083
  Sterimol/B4: 5.7178  Sterimol/L: 18.14 
 
 Surface and Volume Properties
  Accessible surface: 649.892  Positive charged surface: 356.68  Negative charged surface: 293.211  Volume: 361.375
  Hydrophobic surface: 544.188  Hydrophilic surface: 105.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.