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


AURORAFEINCHEMIE-ZINC00312304

MMsINC code: MMs00446445

Type: Neutral
Formula: C14H16N2O3
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)C)c1ccccc1C
InChI:   InChI=1/C14H16N2O3/c1-8-6-4-5-7-10(8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m1/s1

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)=48.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.99148  SlogP: 1.89142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254357  Sterimol/B1: 2.18752  Sterimol/B2: 4.34987  Sterimol/B3: 5.60146
  Sterimol/B4: 6.7753  Sterimol/L: 11.6579 
 
 Surface and Volume Properties
  Accessible surface: 463.245  Positive charged surface: 301.91  Negative charged surface: 161.335  Volume: 245
  Hydrophobic surface: 354.247  Hydrophilic surface: 108.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.