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NCID-ZINC05385137

 MMsINC code: MMs02457122
Type: Neutral
Formula: C9H13N3O5
SMILES:   O1C(C2=CNC(=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-/m0/s1

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Potential Energy
Epot(MMFF94)=44.1641 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: 0.102098  Sterimol/B1: 2.30074  Sterimol/B2: 3.96026  Sterimol/B3: 4.27324
  Sterimol/B4: 5.07202  Sterimol/L: 12.7042 
 
 Surface and Volume Properties
  Accessible surface: 418.366  Positive charged surface: 295.888  Negative charged surface: 122.478  Volume: 201.875
  Hydrophobic surface: 128.261  Hydrophilic surface: 290.105
 
 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.