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


NCID-ZINC01573619

 MMsINC code: MMs02233013
Type: Neutral
Formula: C13H15N2O3+
SMILES:   O=C1c2ccc([n+](c2N(C=C1C(O)=O)CC)C)C
InChI:   InChI=1/C13H14N2O3/c1-4-15-7-10(13(17)18)11(16)9-6-5-8(2)14(3)12(9)15/h5-7H,4H2,1-3H3/p+1

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)=91.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -1.60738  SlogP: 1.16982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129375  Sterimol/B1: 2.08456  Sterimol/B2: 2.52593  Sterimol/B3: 4.83944
  Sterimol/B4: 7.52785  Sterimol/L: 12.6581 
 
 Surface and Volume Properties
  Accessible surface: 445.872  Positive charged surface: 294.863  Negative charged surface: 151.008  Volume: 230
  Hydrophobic surface: 262.908  Hydrophilic surface: 182.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02233014
NCID-ZINC01573619