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


CHEMDIV-ZINC00241065

 MMsINC code: MMs00845318
Type: Neutral
Formula: C13H9N3O2
SMILES:   O=C1N(c2ccccc2C)C(=O)c2nccnc12
InChI:   InChI=1/C13H9N3O2/c1-8-4-2-3-5-9(8)16-12(17)10-11(13(16)18)15-7-6-14-10/h2-7H,1H3

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)=112.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -1.70862  SlogP: 1.58562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902489  Sterimol/B1: 2.21455  Sterimol/B2: 3.99437  Sterimol/B3: 3.99957
  Sterimol/B4: 6.24347  Sterimol/L: 13.618 
 
 Surface and Volume Properties
  Accessible surface: 428.914  Positive charged surface: 246.943  Negative charged surface: 181.971  Volume: 215.625
  Hydrophobic surface: 308.347  Hydrophilic surface: 120.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.