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


NCID-ZINC05368555

 MMsINC code: MMs02454899
Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C1N(C(C(=O)N)C)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C12H16N2O3/c1-5(10(13)15)14-11(16)8-6-2-3-7(4-6)9(8)12(14)17/h5-9H,2-4H2,1H3,(H2,13,15)/t5-,6-,7+,8-,9-/m0/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)=104.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.308  SlogP: -0.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152197  Sterimol/B1: 2.29838  Sterimol/B2: 3.34728  Sterimol/B3: 4.71464
  Sterimol/B4: 5.18694  Sterimol/L: 12.2673 
 
 Surface and Volume Properties
  Accessible surface: 418.042  Positive charged surface: 271.376  Negative charged surface: 146.665  Volume: 217.25
  Hydrophobic surface: 245.368  Hydrophilic surface: 172.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.