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PUBCHEM-ZINC06223829

 MMsINC code: MMs03618876
Type: Neutral
Formula: C16H17N3O5
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\C(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C16H17N3O5/c1-18-13(20)11(14(21)19(2)16(18)24)9-17-12(15(22)23)8-10-6-4-3-5-7-10/h3-7,9,12,20H,8H2,1-2H3,(H,22,23)/b17-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.12648  SlogP: 1.04647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21931  Sterimol/B1: 2.52414  Sterimol/B2: 4.34067  Sterimol/B3: 5.9927
  Sterimol/B4: 7.02763  Sterimol/L: 12.8616 
 
 Surface and Volume Properties
  Accessible surface: 556.519  Positive charged surface: 380.268  Negative charged surface: 176.25  Volume: 298.5
  Hydrophobic surface: 372.264  Hydrophilic surface: 184.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03618877
PUBCHEM-ZINC06223829