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PUBCHEM-ZINC05423872

 MMsINC code: MMs03265509
Type: Tautomer
Formula: C14H15N3O6
SMILES:   OC1=C(C)C(=O)c2n3c(C(O)C(N)C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C14H15N3O6/c1-4-10(18)9-7(13(21)11(4)19)5(3-23-14(16)22)8-12(20)6(15)2-17(8)9/h6,12,19-20H,2-3,15H2,1H3,(H2,16,22)/t6-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.289 g/mol  logS: -0.92362  SlogP: 0.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098637  Sterimol/B1: 3.01754  Sterimol/B2: 3.74098  Sterimol/B3: 5.22338
  Sterimol/B4: 5.95532  Sterimol/L: 12.5521 
 
 Surface and Volume Properties
  Accessible surface: 525.736  Positive charged surface: 360.927  Negative charged surface: 164.809  Volume: 270.375
  Hydrophobic surface: 197.35  Hydrophilic surface: 328.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs03265508
PUBCHEM-ZINC05423872