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


PUBCHEM-ZINC03871628

 MMsINC code: MMs03080574
Type: Neutral
Formula: C17H14N8O
SMILES:   O=C(c1[nH]c2cc(ccc2n1)C(N)=N)c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)

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)=71.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.354 g/mol  logS: -4.86649  SlogP: 1.23834  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.39996e-08  Sterimol/B1: 2.09726  Sterimol/B2: 2.09867  Sterimol/B3: 2.43771
  Sterimol/B4: 6.61514  Sterimol/L: 19.7376 
 
 Surface and Volume Properties
  Accessible surface: 577.297  Positive charged surface: 338.986  Negative charged surface: 238.311  Volume: 306.25
  Hydrophobic surface: 239.55  Hydrophilic surface: 337.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  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


MMs03080575
PUBCHEM-ZINC03871628