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


ALFAAESAR-ZINC01845971

 MMsINC code: MMs00022225
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1NC(=O)NC1C
InChI:   InChI=1/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/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)=-13.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.46769  SlogP: -0.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172809  Sterimol/B1: 2.52058  Sterimol/B2: 3.32696  Sterimol/B3: 3.45969
  Sterimol/B4: 4.18138  Sterimol/L: 8.12072 
 
 Surface and Volume Properties
  Accessible surface: 265.326  Positive charged surface: 165.159  Negative charged surface: 100.167  Volume: 98.375
  Hydrophobic surface: 76.0508  Hydrophilic surface: 189.2752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.