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PUBCHEM-ZINC05625230

MMsINC code: MMs03327871

Type: Neutral
Formula: C16H17N3O5
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1/C(=N/c1cc(ccc1)C(O)=O)/CC
InChI:   InChI=1/C16H17N3O5/c1-4-11(17-10-7-5-6-9(8-10)15(22)23)12-13(20)18(2)16(24)19(3)14(12)21/h5-8,20H,4H2,1-3H3,(H,22,23)/b17-11-

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Potential Energy
Epot(MMFF94)=35.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.60246  SlogP: 2.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378004  Sterimol/B1: 2.27081  Sterimol/B2: 4.53881  Sterimol/B3: 4.53914
  Sterimol/B4: 8.7858  Sterimol/L: 13.2268 
 
 Surface and Volume Properties
  Accessible surface: 538.1  Positive charged surface: 368.133  Negative charged surface: 169.967  Volume: 298.375
  Hydrophobic surface: 340.133  Hydrophilic surface: 197.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03327872
PUBCHEM-ZINC05625230