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


PUBCHEM-ZINC05594133

MMsINC code: MMs03317631

Type: Neutral
Formula: C18H10N4O2
SMILES:   O=C1NC(=O)N(C=C1C#N)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C18H10N4O2/c19-9-11-10-22(18(24)21-17(11)23)16-12-5-1-3-7-14(12)20-15-8-4-2-6-13(15)16/h1-8,10H,(H,21,23,24)

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)=77.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.304 g/mol  logS: -4.9531  SlogP: 2.85168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150516  Sterimol/B1: 2.4403  Sterimol/B2: 4.12725  Sterimol/B3: 4.87065
  Sterimol/B4: 9.62274  Sterimol/L: 12.5033 
 
 Surface and Volume Properties
  Accessible surface: 512.202  Positive charged surface: 247.965  Negative charged surface: 258.763  Volume: 282.375
  Hydrophobic surface: 305.494  Hydrophilic surface: 206.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.