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


IBS-ZINC00046887

 MMsINC code: MMs01728804
Type: Neutral
Formula: C17H14N4O
SMILES:   Oc1ccccc1C1=Nc2n(ncn2)C(C1)c1ccccc1
InChI:   InChI=1/C17H14N4O/c22-16-9-5-4-8-13(16)14-10-15(12-6-2-1-3-7-12)21-17(20-14)18-11-19-21/h1-9,11,15,22H,10H2/t15-/m0/s1

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)=96.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.326 g/mol  logS: -4.13938  SlogP: 3.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23309  Sterimol/B1: 2.31776  Sterimol/B2: 2.78654  Sterimol/B3: 5.32152
  Sterimol/B4: 8.63544  Sterimol/L: 12.4746 
 
 Surface and Volume Properties
  Accessible surface: 503.221  Positive charged surface: 297.537  Negative charged surface: 205.684  Volume: 273.5
  Hydrophobic surface: 375.256  Hydrophilic surface: 127.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.