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


PUBCHEM-ZINC03715956

 MMsINC code: MMs03055261
Type: Neutral
Formula: C13H17N3O
SMILES:   O(CC)c1cc(C)c(cc1C)-c1[nH]nc(N)c1
InChI:   InChI=1/C13H17N3O/c1-4-17-12-6-8(2)10(5-9(12)3)11-7-13(14)16-15-11/h5-7H,4H2,1-3H3,(H3,14,15,16)

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)=37.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -3.26022  SlogP: 2.67444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035709  Sterimol/B1: 2.37048  Sterimol/B2: 3.18923  Sterimol/B3: 4.2921
  Sterimol/B4: 5.24815  Sterimol/L: 15.4738 
 
 Surface and Volume Properties
  Accessible surface: 479.706  Positive charged surface: 328.18  Negative charged surface: 151.525  Volume: 234
  Hydrophobic surface: 325.9  Hydrophilic surface: 153.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.