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


NANOSIN-ZINC01920124

 MMsINC code: MMs02199922
Type: Neutral
Formula: C12H16N3O3+
SMILES:   O1CCN(CC1)C(=O)C[n+]1ccc(cc1)C(=O)N
InChI:   InChI=1/C12H15N3O3/c13-12(17)10-1-3-14(4-2-10)9-11(16)15-5-7-18-8-6-15/h1-4H,5-9H2,(H-,13,17)/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)=73.1791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -0.60654  SlogP: -0.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877404  Sterimol/B1: 2.52393  Sterimol/B2: 3.09064  Sterimol/B3: 4.00154
  Sterimol/B4: 4.8947  Sterimol/L: 14.9266 
 
 Surface and Volume Properties
  Accessible surface: 465.295  Positive charged surface: 358.292  Negative charged surface: 107.003  Volume: 236.375
  Hydrophobic surface: 293.646  Hydrophilic surface: 171.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.