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


NCID-ZINC01563051

 MMsINC code: MMs02224876
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1N2C(CCC2)C(=O)NC1CO
InChI:   InChI=1/C8H12N2O3/c11-4-5-8(13)10-3-1-2-6(10)7(12)9-5/h5-6,11H,1-4H2,(H,9,12)/t5-,6-/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)=67.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.32837  SlogP: -1.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843802  Sterimol/B1: 2.70347  Sterimol/B2: 3.17526  Sterimol/B3: 3.59065
  Sterimol/B4: 4.90801  Sterimol/L: 11.4597 
 
 Surface and Volume Properties
  Accessible surface: 358.417  Positive charged surface: 267.928  Negative charged surface: 90.4892  Volume: 165
  Hydrophobic surface: 212.113  Hydrophilic surface: 146.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.