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


PUBCHEM-ZINC06535394

 MMsINC code: MMs03786493
Type: Neutral
Formula: C12H9N7O2
SMILES:   OC(=O)c1ccc(N=NC=2N=C3N=CN=C(N)C3N=2)cc1
InChI:   InChI=1/C12H9N7O2/c13-9-8-10(15-5-14-9)17-12(16-8)19-18-7-3-1-6(2-4-7)11(20)21/h1-5,8H,(H,20,21)(H2,13,14,15,16,17)/b19-18+/t8-/m1/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)=61.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.251 g/mol  logS: -3.49271  SlogP: 1.0043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102923  Sterimol/B1: 2.59177  Sterimol/B2: 2.69663  Sterimol/B3: 3.11927
  Sterimol/B4: 5.29027  Sterimol/L: 17.1718 
 
 Surface and Volume Properties
  Accessible surface: 495.744  Positive charged surface: 300.228  Negative charged surface: 195.515  Volume: 239.75
  Hydrophobic surface: 199.213  Hydrophilic surface: 296.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03786494
PUBCHEM-ZINC06535394