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


APOLLO-ZINC00140432

 MMsINC code: MMs00043503
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C12H12N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)

Download   format file 
Drug Similarity  |  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)=57.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.13497  SlogP: 2.18734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066218  Sterimol/B1: 2.30434  Sterimol/B2: 2.30491  Sterimol/B3: 3.50475
  Sterimol/B4: 6.25215  Sterimol/L: 12.8007 
 
 Surface and Volume Properties
  Accessible surface: 430.458  Positive charged surface: 230.382  Negative charged surface: 200.076  Volume: 207.875
  Hydrophobic surface: 324.343  Hydrophilic surface: 106.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00043504
APOLLO-ZINC00140432