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


PUBCHEM-ZINC03715952

 MMsINC code: MMs03055257
Type: Neutral
Formula: C12H15N3O
SMILES:   O(C)c1cc(C)c(cc1-c1[nH]nc(N)c1)C
InChI:   InChI=1/C12H15N3O/c1-7-4-9(10-6-12(13)15-14-10)11(16-3)5-8(7)2/h4-6H,1-3H3,(H3,13,14,15)

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)=43.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -3.24646  SlogP: 2.28434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414205  Sterimol/B1: 2.16869  Sterimol/B2: 2.72936  Sterimol/B3: 2.84211
  Sterimol/B4: 8.52915  Sterimol/L: 13.2416 
 
 Surface and Volume Properties
  Accessible surface: 446.969  Positive charged surface: 313.333  Negative charged surface: 133.636  Volume: 218.125
  Hydrophobic surface: 307.129  Hydrophilic surface: 139.84
 
 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.