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PUBCHEM-ZINC05624709

 MMsINC code: MMs03327222
Type: Neutral
Formula: C15H15N3O5
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1/C(=N/c1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C15H15N3O5/c1-8(16-10-6-4-9(5-7-10)14(21)22)11-12(19)17(2)15(23)18(3)13(11)20/h4-7,19H,1-3H3,(H,21,22)/b16-8-

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Potential Energy
Epot(MMFF94)=41.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -2.40069  SlogP: 1.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42368  Sterimol/B1: 2.19291  Sterimol/B2: 3.30694  Sterimol/B3: 5.75671
  Sterimol/B4: 7.98652  Sterimol/L: 11.9251 
 
 Surface and Volume Properties
  Accessible surface: 511.466  Positive charged surface: 342.846  Negative charged surface: 168.62  Volume: 278.5
  Hydrophobic surface: 328.003  Hydrophilic surface: 183.463
 
 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


MMs03327223
PUBCHEM-ZINC05624709