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


PUBCHEM-ZINC03704541

 MMsINC code: MMs03050633
Type: Neutral
Formula: C12H14N2O2
SMILES:   o1nc(cc1N)-c1cc(C)c(cc1OC)C
InChI:   InChI=1/C12H14N2O2/c1-7-4-9(10-6-12(13)16-14-10)11(15-3)5-8(7)2/h4-6H,13H2,1-3H3

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)=74.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -3.45677  SlogP: 2.54924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181511  Sterimol/B1: 2.1842  Sterimol/B2: 2.37707  Sterimol/B3: 2.51224
  Sterimol/B4: 8.66806  Sterimol/L: 13.2141 
 
 Surface and Volume Properties
  Accessible surface: 438.923  Positive charged surface: 299.501  Negative charged surface: 139.422  Volume: 212.625
  Hydrophobic surface: 327.049  Hydrophilic surface: 111.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.