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


PUBCHEM-ZINC06424181

 MMsINC code: MMs03724122
Type: Neutral
Formula: C7H10N2O3
SMILES:   OC1C(O)Cn2c(ncc2)C1O
InChI:   InChI=1/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,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)=47.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: 0.77029  SlogP: -0.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143089  Sterimol/B1: 2.94253  Sterimol/B2: 3.07768  Sterimol/B3: 3.42
  Sterimol/B4: 4.43327  Sterimol/L: 10.172 
 
 Surface and Volume Properties
  Accessible surface: 338.096  Positive charged surface: 253.191  Negative charged surface: 84.9051  Volume: 150.25
  Hydrophobic surface: 165.876  Hydrophilic surface: 172.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.