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


IFLAB-ZINC04941893

MMsINC code: MMs02069049

Type: Neutral
Formula: C14H16N6O
SMILES:   O(C)c1ccc(cc1)CCNc1ncnc2n(nnc12)C
InChI:   InChI=1/C14H16N6O/c1-20-14-12(18-19-20)13(16-9-17-14)15-8-7-10-3-5-11(21-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

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)=68.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.323 g/mol  logS: -2.7055  SlogP: 1.78067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418711  Sterimol/B1: 3.31698  Sterimol/B2: 4.04912  Sterimol/B3: 4.11624
  Sterimol/B4: 4.29391  Sterimol/L: 18.8778 
 
 Surface and Volume Properties
  Accessible surface: 543.258  Positive charged surface: 400.423  Negative charged surface: 142.835  Volume: 270.75
  Hydrophobic surface: 394.463  Hydrophilic surface: 148.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.