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


PUBCHEM-ZINC04771647

 MMsINC code: MMs03168556
Type: Neutral
Formula: C11H9N5O
SMILES:   Oc1ccc(cc1)-c1nc(N)c2c([nH]nc2)n1
InChI:   InChI=1/C11H9N5O/c12-9-8-5-13-16-11(8)15-10(14-9)6-1-3-7(17)4-2-6/h1-5,17H,(H3,12,13,14,15,16)

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)=44.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -3.69081  SlogP: 1.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00238886  Sterimol/B1: 2.13512  Sterimol/B2: 2.2146  Sterimol/B3: 3.33288
  Sterimol/B4: 5.70073  Sterimol/L: 13.7552 
 
 Surface and Volume Properties
  Accessible surface: 418.921  Positive charged surface: 271.965  Negative charged surface: 135.309  Volume: 201.75
  Hydrophobic surface: 215.721  Hydrophilic surface: 203.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.