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


PUBCHEM-ZINC05504237

 MMsINC code: MMs03290775
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1n(C(C)c2ccccc2)c(nc1)C
InChI:   InChI=1/C13H14N2O2/c1-9(11-6-4-3-5-7-11)15-10(2)14-8-12(15)13(16)17/h3-9H,1-2H3,(H,16,17)/t9-/m0/s1

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)=60.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.09283  SlogP: 2.59452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357483  Sterimol/B1: 2.20142  Sterimol/B2: 3.85701  Sterimol/B3: 4.44568
  Sterimol/B4: 7.69761  Sterimol/L: 11.0723 
 
 Surface and Volume Properties
  Accessible surface: 429.953  Positive charged surface: 261.009  Negative charged surface: 168.945  Volume: 223.625
  Hydrophobic surface: 304.879  Hydrophilic surface: 125.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03290776
PUBCHEM-ZINC05504237