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PUBCHEM-ZINC03623862

 MMsINC code: MMs03025192
Type: Neutral
Formula: C15H17N3O6
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C(N)C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C15H17N3O6/c1-5-11(19)10-8(13(21)14(5)23-2)6(4-24-15(17)22)9-12(20)7(16)3-18(9)10/h7,12,20H,3-4,16H2,1-2H3,(H2,17,22)/t7-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -1.33595  SlogP: 0.3854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098648  Sterimol/B1: 2.83027  Sterimol/B2: 2.98693  Sterimol/B3: 4.24983
  Sterimol/B4: 9.26935  Sterimol/L: 13.4892 
 
 Surface and Volume Properties
  Accessible surface: 556.979  Positive charged surface: 395.217  Negative charged surface: 161.763  Volume: 290.75
  Hydrophobic surface: 260.98  Hydrophilic surface: 295.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03025193
PUBCHEM-ZINC03623862