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


NCID-ZINC01847152

 MMsINC code: MMs02371205
Type: Ionized
Formula: C13H17N3O3
SMILES:   O=C([O-])c1ccccc1\C=N\NC(=O)C[N+](C)(C)C
InChI:   InChI=1/C13H17N3O3/c1-16(2,3)9-12(17)15-14-8-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H-,15,17,18,19)/b14-8+

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)=73.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.76761  SlogP: -0.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364076  Sterimol/B1: 2.28957  Sterimol/B2: 3.7898  Sterimol/B3: 4.90265
  Sterimol/B4: 5.58242  Sterimol/L: 16.0085 
 
 Surface and Volume Properties
  Accessible surface: 511.847  Positive charged surface: 350.563  Negative charged surface: 161.284  Volume: 259.75
  Hydrophobic surface: 311.03  Hydrophilic surface: 200.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02371204
NCID-ZINC01847152