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PUBCHEM-ZINC04787877

 MMsINC code: MMs03171327
Type: Neutral
Formula: C6H14N2O4
SMILES:   O1C(CO)C(O)C(N)C(N)C1O
InChI:   InChI=1/C6H14N2O4/c7-3-4(8)6(11)12-2(1-9)5(3)10/h2-6,9-11H,1,7-8H2/t2-,3+,4-,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.188 g/mol  logS: 1.46215  SlogP: -3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209083  Sterimol/B1: 3.18735  Sterimol/B2: 3.40567  Sterimol/B3: 3.48905
  Sterimol/B4: 4.2777  Sterimol/L: 10.499 
 
 Surface and Volume Properties
  Accessible surface: 345.57  Positive charged surface: 277.46  Negative charged surface: 68.1104  Volume: 156.125
  Hydrophobic surface: 115.871  Hydrophilic surface: 229.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03171328
PUBCHEM-ZINC04787877