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PUBCHEM-ZINC00260574

 MMsINC code: MMs02647248
Type: Neutral
Formula: C15H11N3O5
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O5/c19-14(12-2-1-3-13(8-12)18(22)23)17-16-9-10-4-6-11(7-5-10)15(20)21/h1-9H,(H,17,19)(H,20,21)/b16-9+

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Potential Energy
Epot(MMFF94)=99.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.269 g/mol  logS: -4.29778  SlogP: 2.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.96859e-07  Sterimol/B1: 2.09776  Sterimol/B2: 2.1021  Sterimol/B3: 2.53012
  Sterimol/B4: 6.33307  Sterimol/L: 19.1516 
 
 Surface and Volume Properties
  Accessible surface: 540.23  Positive charged surface: 251.032  Negative charged surface: 289.198  Volume: 272.875
  Hydrophobic surface: 289.874  Hydrophilic surface: 250.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02647249
PUBCHEM-ZINC00260574