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PUBCHEM-ZINC04244865

 MMsINC code: MMs03107114
Type: Neutral
Formula: C9H13N3O5
SMILES:   O1C(C2=CN=C(NC2=O)N)C(O)C(O)C1CO
InChI:   InChI=1/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,4-7,13-15H,2H2,(H3,10,11,12,16)/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=26.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.219 g/mol  logS: -0.30726  SlogP: -3.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121984  Sterimol/B1: 2.28673  Sterimol/B2: 3.75127  Sterimol/B3: 4.36556
  Sterimol/B4: 5.17823  Sterimol/L: 12.5562 
 
 Surface and Volume Properties
  Accessible surface: 421.794  Positive charged surface: 319.293  Negative charged surface: 102.501  Volume: 200.5
  Hydrophobic surface: 128.633  Hydrophilic surface: 293.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.