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


PUBCHEM-ZINC00875130

 MMsINC code: MMs02740712
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1ccc(C)c2C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-5-10-11(13(15)16)6-8(2)14-12(10)9(7)3/h4-6H,1-3H3,(H,15,16)/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)=51.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -3.15105  SlogP: 1.52356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297711  Sterimol/B1: 2.45254  Sterimol/B2: 2.64495  Sterimol/B3: 4.51187
  Sterimol/B4: 5.48482  Sterimol/L: 11.2965 
 
 Surface and Volume Properties
  Accessible surface: 416.363  Positive charged surface: 226.589  Negative charged surface: 184.751  Volume: 210.75
  Hydrophobic surface: 324.341  Hydrophilic surface: 92.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02740711
PUBCHEM-ZINC00875130