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IBS-ZINC04888810

 MMsINC code: MMs01904887
Type: Neutral
Formula: C15H15N3O6
SMILES:   o1cccc1CNC(CC(O)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H15N3O6/c19-14(20)8-13(16-9-12-5-2-6-24-12)15(21)17-10-3-1-4-11(7-10)18(22)23/h1-7,13,16H,8-9H2,(H,17,21)(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.3 g/mol  logS: -3.54137  SlogP: 2.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10671  Sterimol/B1: 2.55936  Sterimol/B2: 3.89617  Sterimol/B3: 5.9172
  Sterimol/B4: 6.23634  Sterimol/L: 17.5682 
 
 Surface and Volume Properties
  Accessible surface: 566.479  Positive charged surface: 276.701  Negative charged surface: 289.779  Volume: 286.125
  Hydrophobic surface: 344.75  Hydrophilic surface: 221.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.