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PUBCHEM-ZINC04623535

 MMsINC code: MMs03142775
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-/m1/s1

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Potential Energy
Epot(MMFF94)=53.3927 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: 0.0908815  Sterimol/B1: 3.19064  Sterimol/B2: 3.54408  Sterimol/B3: 5.32082
  Sterimol/B4: 7.16319  Sterimol/L: 12.1987 
 
 Surface and Volume Properties
  Accessible surface: 524.406  Positive charged surface: 350.416  Negative charged surface: 173.99  Volume: 269.25
  Hydrophobic surface: 191.597  Hydrophilic surface: 332.809
 
 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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MMs03142774
PUBCHEM-ZINC04623535