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


MAYBRIDGE-ZINC00095254

 MMsINC code: MMs02130913
Type: Neutral
Formula: C15H15N3O2
SMILES:   Oc1nc2n(nc(c2c(c1)COC)-c1ccccc1)C
InChI:   InChI=1/C15H15N3O2/c1-18-15-13(11(9-20-2)8-12(19)16-15)14(17-18)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,19)

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)=81.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -4.00122  SlogP: 3.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697566  Sterimol/B1: 2.41487  Sterimol/B2: 2.91406  Sterimol/B3: 3.15948
  Sterimol/B4: 8.50593  Sterimol/L: 12.458 
 
 Surface and Volume Properties
  Accessible surface: 492.663  Positive charged surface: 347.768  Negative charged surface: 140.706  Volume: 260.75
  Hydrophobic surface: 392.391  Hydrophilic surface: 100.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.