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


CHEMBLOCK-ZINC00620321

 MMsINC code: MMs00505790
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=C1N(Cc2nc([nH]n2)N)C(=O)c2c1cccc2
InChI:   InChI=1/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15)

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)=35.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -2.45557  SlogP: 0.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119569  Sterimol/B1: 2.13385  Sterimol/B2: 4.04686  Sterimol/B3: 4.24726
  Sterimol/B4: 4.96354  Sterimol/L: 13.2224 
 
 Surface and Volume Properties
  Accessible surface: 442.493  Positive charged surface: 272.395  Negative charged surface: 170.098  Volume: 211
  Hydrophobic surface: 200.254  Hydrophilic surface: 242.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.