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PUBCHEM-ZINC06753396

 MMsINC code: MMs03850462
Type: Neutral
Formula: C8H13N3O7
SMILES:   O1C2(NC(=O)N(N)C2=O)C(O)C(O)C(O)C1CO
InChI:   InChI=1/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4-,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=119.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.206 g/mol  logS: 0.34231  SlogP: -4.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250591  Sterimol/B1: 3.31608  Sterimol/B2: 3.5387  Sterimol/B3: 3.90279
  Sterimol/B4: 6.14297  Sterimol/L: 10.7663 
 
 Surface and Volume Properties
  Accessible surface: 411.226  Positive charged surface: 287.813  Negative charged surface: 123.412  Volume: 201
  Hydrophobic surface: 88.5612  Hydrophilic surface: 322.6648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03850463
PUBCHEM-ZINC06753396