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IBS-ZINC04897884

MMsINC code: MMs01905707

Type: Neutral
Formula: C17H13N3O5
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H13N3O5/c1-9-6-7-12-11(8-9)14(15(18-12)17(22)23)19-16(21)10-4-2-3-5-13(10)20(24)25/h2-8,18H,1H3,(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=97.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.307 g/mol  logS: -5.03124  SlogP: 3.33502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224722  Sterimol/B1: 1.969  Sterimol/B2: 2.54089  Sterimol/B3: 2.97937
  Sterimol/B4: 10.4663  Sterimol/L: 14.6054 
 
 Surface and Volume Properties
  Accessible surface: 532.837  Positive charged surface: 273.972  Negative charged surface: 253.471  Volume: 290.625
  Hydrophobic surface: 337.548  Hydrophilic surface: 195.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01905708
IBS-ZINC04897884