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


IBS-ZINC05347288

 MMsINC code: MMs01942423
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccccc1Nc1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C18H15N5O/c24-16-9-5-4-8-15(16)22-17-14-10-21-23(18(14)20-12-19-17)11-13-6-2-1-3-7-13/h1-10,12,24H,11H2,(H,19,20,22)

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)=96.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.5665  SlogP: 3.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078731  Sterimol/B1: 2.39148  Sterimol/B2: 4.40337  Sterimol/B3: 4.46023
  Sterimol/B4: 5.80418  Sterimol/L: 16.4777 
 
 Surface and Volume Properties
  Accessible surface: 560.151  Positive charged surface: 366.598  Negative charged surface: 188.327  Volume: 301.125
  Hydrophobic surface: 436.556  Hydrophilic surface: 123.595
 
 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.