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IBS-ZINC04843961

 MMsINC code: MMs01900848
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(CC(=O)N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4/c10-9(13)5-8(12)6-3-1-2-4-7(6)11(14)15/h1-4,8,12H,5H2,(H2,10,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=60.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.10661  SlogP: 0.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100461  Sterimol/B1: 2.48488  Sterimol/B2: 2.78082  Sterimol/B3: 3.49999
  Sterimol/B4: 6.47991  Sterimol/L: 12.1619 
 
 Surface and Volume Properties
  Accessible surface: 381.732  Positive charged surface: 195.4  Negative charged surface: 186.332  Volume: 179.375
  Hydrophobic surface: 183.648  Hydrophilic surface: 198.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.