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


PUBCHEM-ZINC05835938

 MMsINC code: MMs03407987
Type: Neutral
Formula: C13H19N5O2
SMILES:   O(C)c1cc(OC)ccc1N1C(N=C(N=C1N)N)(C)C
InChI:   InChI=1/C13H19N5O2/c1-13(2)17-11(14)16-12(15)18(13)9-6-5-8(19-3)7-10(9)20-4/h5-7H,1-4H3,(H4,14,15,16,17)

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)=18.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.328 g/mol  logS: -2.91223  SlogP: 0.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211196  Sterimol/B1: 3.25465  Sterimol/B2: 4.38126  Sterimol/B3: 5.29535
  Sterimol/B4: 5.98191  Sterimol/L: 14.2299 
 
 Surface and Volume Properties
  Accessible surface: 502.321  Positive charged surface: 392.002  Negative charged surface: 110.319  Volume: 265.125
  Hydrophobic surface: 305.691  Hydrophilic surface: 196.63
 
 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.