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


PUBCHEM-ZINC00210615

 MMsINC code: MMs02639851
Type: Neutral
Formula: C14H12N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CC)C
InChI:   InChI=1/C14H12N2O2/c1-3-16-8(2)15-11-12(16)14(18)10-7-5-4-6-9(10)13(11)17/h4-7H,3H2,1-2H3

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)=52.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.00857  SlogP: 2.25322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351339  Sterimol/B1: 2.06805  Sterimol/B2: 2.38835  Sterimol/B3: 3.53281
  Sterimol/B4: 6.58743  Sterimol/L: 13.0383 
 
 Surface and Volume Properties
  Accessible surface: 439.279  Positive charged surface: 255.603  Negative charged surface: 183.676  Volume: 227
  Hydrophobic surface: 327.909  Hydrophilic surface: 111.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.