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PUBCHEM-ZINC06094167

 MMsINC code: MMs03540332
Type: Neutral
Formula: C15H15N3O5
SMILES:   O1C(CO)C(O)CC1N1C=Cc2n(c3c(n2)cc(O)cc3)C1=O
InChI:   InChI=1/C15H15N3O5/c19-7-12-11(21)6-14(23-12)17-4-3-13-16-9-5-8(20)1-2-10(9)18(13)15(17)22/h1-5,11-12,14,19-21H,6-7H2/t11-,12+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=74.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -1.65487  SlogP: 0.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723951  Sterimol/B1: 2.4009  Sterimol/B2: 3.94993  Sterimol/B3: 4.25991
  Sterimol/B4: 5.99909  Sterimol/L: 16.4757 
 
 Surface and Volume Properties
  Accessible surface: 527.401  Positive charged surface: 331.464  Negative charged surface: 195.936  Volume: 273.875
  Hydrophobic surface: 306.726  Hydrophilic surface: 220.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.