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


PUBCHEM-ZINC00563274

 MMsINC code: MMs02704296
Type: Neutral
Formula: C18H14N4O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C18H14N4O/c19-12-15-13-20-22(16-9-5-2-6-10-16)18(15)21-17(23)11-14-7-3-1-4-8-14/h1-10,13H,11H2,(H,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)=116.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -4.23244  SlogP: 2.92515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132232  Sterimol/B1: 2.68447  Sterimol/B2: 4.21251  Sterimol/B3: 4.71651
  Sterimol/B4: 7.86546  Sterimol/L: 13.3908 
 
 Surface and Volume Properties
  Accessible surface: 557.809  Positive charged surface: 314.178  Negative charged surface: 243.631  Volume: 294.5
  Hydrophobic surface: 443.696  Hydrophilic surface: 114.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.