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PUBCHEM-ZINC05701399

 MMsINC code: MMs03353475
Type: Neutral
Formula: C15H11N3O4
SMILES:   O1N2C(=NC(=O)/C(=C/c3ccc(cc3)C(O)=O)/C2=N)C=C1C
InChI:   InChI=1/C15H11N3O4/c1-8-6-12-17-14(19)11(13(16)18(12)22-8)7-9-2-4-10(5-3-9)15(20)21/h2-7,16H,1H3,(H,20,21)/b11-7-,16-13+

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Potential Energy
Epot(MMFF94)=112.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -3.98917  SlogP: 1.83517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022552  Sterimol/B1: 2.38302  Sterimol/B2: 3.481  Sterimol/B3: 3.93713
  Sterimol/B4: 5.46737  Sterimol/L: 17.1472 
 
 Surface and Volume Properties
  Accessible surface: 506.169  Positive charged surface: 265.692  Negative charged surface: 240.476  Volume: 258.375
  Hydrophobic surface: 294.45  Hydrophilic surface: 211.719
 
 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


MMs03353476
PUBCHEM-ZINC05701399