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


PUBCHEM-ZINC06491669

 MMsINC code: MMs03765287
Type: Neutral
Formula: C12H16N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C1C2CC2(CC1)CO
InChI:   InChI=1/C12H16N2O3/c1-7-5-14(11(17)13-10(7)16)9-2-3-12(6-15)4-8(9)12/h5,8-9,15H,2-4,6H2,1H3,(H,13,16,17)/t8-,9-,12-/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)=26.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.05168  SlogP: 0.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123316  Sterimol/B1: 2.03402  Sterimol/B2: 3.577  Sterimol/B3: 3.5799
  Sterimol/B4: 6.72484  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 440.174  Positive charged surface: 298.88  Negative charged surface: 141.294  Volume: 221.75
  Hydrophobic surface: 252.27  Hydrophilic surface: 187.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.