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


PUBCHEM-ZINC00337097

 MMsINC code: MMs02658114
Type: Neutral
Formula: C7H10N2O3
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)CO
InChI:   InChI=1/C7H10N2O3/c1-8-5(4-10)3-6(11)9(2)7(8)12/h3,10H,4H2,1-2H3

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)=0.896621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -0.29733  SlogP: -0.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412628  Sterimol/B1: 2.26443  Sterimol/B2: 2.37574  Sterimol/B3: 2.51311
  Sterimol/B4: 6.289  Sterimol/L: 10.3714 
 
 Surface and Volume Properties
  Accessible surface: 339.201  Positive charged surface: 251.307  Negative charged surface: 87.8944  Volume: 153
  Hydrophobic surface: 208.101  Hydrophilic surface: 131.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.