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


CHEMBLOCK-ZINC04623172

 MMsINC code: MMs00563545
Type: Neutral
Formula: C18H14N8O2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H14N8O2/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(8-10)26(27)28/h1-9,16H,(H,20,24)(H3,19,21,22,23)/t16-/m0/s1

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)=54.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.364 g/mol  logS: -5.96332  SlogP: 2.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183813  Sterimol/B1: 2.7237  Sterimol/B2: 3.86035  Sterimol/B3: 4.84943
  Sterimol/B4: 8.32597  Sterimol/L: 14.8835 
 
 Surface and Volume Properties
  Accessible surface: 547.247  Positive charged surface: 281.606  Negative charged surface: 265.641  Volume: 323.125
  Hydrophobic surface: 239.425  Hydrophilic surface: 307.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.