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PUBCHEM-ZINC06481870

 MMsINC code: MMs03758234
Type: Neutral
Formula: C8H16N2O4
SMILES:   O1C2C(NC1NC)C(O)C(O)C2CO
InChI:   InChI=1/C8H16N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-13H,2H2,1H3/t3-,4-,5-,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 1.53006  SlogP: -2.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142143  Sterimol/B1: 2.9873  Sterimol/B2: 3.68353  Sterimol/B3: 4.36859
  Sterimol/B4: 4.79153  Sterimol/L: 11.1782 
 
 Surface and Volume Properties
  Accessible surface: 400.959  Positive charged surface: 331.577  Negative charged surface: 69.3818  Volume: 186.25
  Hydrophobic surface: 210.643  Hydrophilic surface: 190.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.