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


PUBCHEM-ZINC05974176

 MMsINC code: MMs03469829
Type: Neutral
Formula: C22H18N8
SMILES:   [nH]1c2cc(ccc2nc1-c1ccc(cc1)C(N)=N)-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)

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)=75.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.442 g/mol  logS: -8.50136  SlogP: 3.34134  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.22947e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09971  Sterimol/B3: 3.803
  Sterimol/B4: 5.77689  Sterimol/L: 23.4159 
 
 Surface and Volume Properties
  Accessible surface: 656.09  Positive charged surface: 374.924  Negative charged surface: 281.166  Volume: 370.375
  Hydrophobic surface: 365.844  Hydrophilic surface: 290.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03469830
PUBCHEM-ZINC05974176