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


IBS-ZINC00492893

 MMsINC code: MMs01738790
Type: Neutral
Formula: C17H15N5O2
SMILES:   O=C(Nc1ccccc1)Nc1nn(cc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H15N5O2/c23-16(18-13-7-3-1-4-8-13)20-15-11-12-22(21-15)17(24)19-14-9-5-2-6-10-14/h1-12H,(H,19,24)(H2,18,20,21,23)

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)=80.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.34 g/mol  logS: -3.94575  SlogP: 3.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015189  Sterimol/B1: 2.77119  Sterimol/B2: 2.97738  Sterimol/B3: 3.95772
  Sterimol/B4: 4.04326  Sterimol/L: 20.5779 
 
 Surface and Volume Properties
  Accessible surface: 584.626  Positive charged surface: 328.569  Negative charged surface: 256.057  Volume: 297.75
  Hydrophobic surface: 426.745  Hydrophilic surface: 157.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.