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PUBCHEM-ZINC03874506

 MMsINC code: MMs03082418
Type: Neutral
Formula: C6H10N4O4
SMILES:   OC1C(O)C(O)c2n(nnn2)C1CO
InChI:   InChI=1/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=52.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.17 g/mol  logS: 1.62647  SlogP: -2.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204318  Sterimol/B1: 2.89745  Sterimol/B2: 3.05504  Sterimol/B3: 3.49137
  Sterimol/B4: 5.63347  Sterimol/L: 10.1981 
 
 Surface and Volume Properties
  Accessible surface: 350.767  Positive charged surface: 229.461  Negative charged surface: 87.2632  Volume: 158.125
  Hydrophobic surface: 149.76  Hydrophilic surface: 201.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03082419
PUBCHEM-ZINC03874506