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


PUBCHEM-ZINC01293034

MMsINC code: MMs02795939

Type: Neutral
Formula: C17H15N3O3
SMILES:   O(CC)c1ccc(Nc2ncnc3c2c(ccc3)C(O)=O)cc1
InChI:   InChI=1/C17H15N3O3/c1-2-23-12-8-6-11(7-9-12)20-16-15-13(17(21)22)4-3-5-14(15)18-10-19-16/h3-10H,2H2,1H3,(H,21,22)(H,18,19,20)

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)=92.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -4.41299  SlogP: 3.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192628  Sterimol/B1: 2.82789  Sterimol/B2: 3.13471  Sterimol/B3: 4.64705
  Sterimol/B4: 5.37747  Sterimol/L: 17.1024 
 
 Surface and Volume Properties
  Accessible surface: 536.796  Positive charged surface: 327.214  Negative charged surface: 204.366  Volume: 285.75
  Hydrophobic surface: 366.366  Hydrophilic surface: 170.43
 
 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


MMs02795940
PUBCHEM-ZINC01293034