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PUBCHEM-ZINC06753362

 MMsINC code: MMs03850414
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-/m1/s1

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Potential Energy
Epot(MMFF94)=108.668 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: 0.214294  Sterimol/B1: 3.33026  Sterimol/B2: 3.81829  Sterimol/B3: 3.9335
  Sterimol/B4: 6.62524  Sterimol/L: 11.0567 
 
 Surface and Volume Properties
  Accessible surface: 421.414  Positive charged surface: 283.507  Negative charged surface: 137.908  Volume: 202.375
  Hydrophobic surface: 88.1716  Hydrophilic surface: 333.2424
 
 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


MMs03850415
PUBCHEM-ZINC06753362