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


CHEMDIV-ZINC02944879

 MMsINC code: MMs00896318
Type: Ionized
Formula: C17H15N2O3-
SMILES:   O(CC)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)[O-])cc1
InChI:   InChI=1/C17H16N2O3/c1-3-22-14-7-5-13(6-8-14)19-11(2)18-15-10-12(17(20)21)4-9-16(15)19/h4-10H,3H2,1-2H3,(H,20,21)/p-1

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)=73.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.318 g/mol  logS: -4.12218  SlogP: 2.09612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270902  Sterimol/B1: 2.88044  Sterimol/B2: 2.91913  Sterimol/B3: 4.11078
  Sterimol/B4: 6.64385  Sterimol/L: 17.3249 
 
 Surface and Volume Properties
  Accessible surface: 537.559  Positive charged surface: 299.848  Negative charged surface: 237.711  Volume: 284.75
  Hydrophobic surface: 394.944  Hydrophilic surface: 142.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00896317
CHEMDIV-ZINC02944879