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


PUBCHEM-ZINC00131646

 MMsINC code: MMs02634622
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1cc(ccc1)Cn1nccc1
InChI:   InChI=1/C18H16N4O2/c23-17-7-2-4-14(11-17)12-19-21-18(24)16-6-1-5-15(10-16)13-22-9-3-8-20-22/h1-12,23H,13H2,(H,21,24)/b19-12+

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)=97.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -3.27415  SlogP: 2.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375272  Sterimol/B1: 2.50906  Sterimol/B2: 3.45528  Sterimol/B3: 4.46259
  Sterimol/B4: 7.32766  Sterimol/L: 18.4952 
 
 Surface and Volume Properties
  Accessible surface: 602.655  Positive charged surface: 364.329  Negative charged surface: 238.326  Volume: 309.25
  Hydrophobic surface: 438.766  Hydrophilic surface: 163.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.