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NCID-ZINC01700832

 MMsINC code: MMs02330440
Type: Neutral
Formula: C13H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2c(cccc2)C(=NC1=O)N
InChI:   InChI=1/C13H15N3O5/c14-11-6-3-1-2-4-7(6)16(13(20)15-11)12-10(19)9(18)8(5-17)21-12/h1-4,8-10,12,17-19H,5H2,(H2,14,15,20)/t8-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=135.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.279 g/mol  logS: -1.59726  SlogP: -1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735706  Sterimol/B1: 3.25708  Sterimol/B2: 3.39495  Sterimol/B3: 3.5706
  Sterimol/B4: 6.41598  Sterimol/L: 12.988 
 
 Surface and Volume Properties
  Accessible surface: 464.444  Positive charged surface: 322.623  Negative charged surface: 141.821  Volume: 248.375
  Hydrophobic surface: 223.351  Hydrophilic surface: 241.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.