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


PUBCHEM-ZINC02033466

 MMsINC code: MMs02859983
Type: Neutral
Formula: C12H14N2O3
SMILES:   O1C(=O)C(NC(=O)c2ccncc2)CC1(C)C
InChI:   InChI=1/C12H14N2O3/c1-12(2)7-9(11(16)17-12)14-10(15)8-3-5-13-6-4-8/h3-6,9H,7H2,1-2H3,(H,14,15)/t9-/m1/s1

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)=58.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -1.68607  SlogP: 0.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509671  Sterimol/B1: 2.58191  Sterimol/B2: 3.17259  Sterimol/B3: 3.46057
  Sterimol/B4: 5.88525  Sterimol/L: 13.9849 
 
 Surface and Volume Properties
  Accessible surface: 448.407  Positive charged surface: 284.897  Negative charged surface: 163.51  Volume: 221.75
  Hydrophobic surface: 303.477  Hydrophilic surface: 144.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.