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


ASINEX-ZINC00064692

 MMsINC code: MMs00067833
Type: Neutral
Formula: C18H14N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C18H14N4O/c1-13-20-17-16(12-19-22(17)15-10-6-3-7-11-15)18(23)21(13)14-8-4-2-5-9-14/h2-12H,1H3

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)=109.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -4.38185  SlogP: 3.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573125  Sterimol/B1: 2.21198  Sterimol/B2: 3.37942  Sterimol/B3: 3.90882
  Sterimol/B4: 7.46742  Sterimol/L: 16.4632 
 
 Surface and Volume Properties
  Accessible surface: 534.485  Positive charged surface: 296.776  Negative charged surface: 237.709  Volume: 288.5
  Hydrophobic surface: 477.968  Hydrophilic surface: 56.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.