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IFLAB-ZINC00075255

 MMsINC code: MMs01973072
Type: Neutral
Formula: C19H19N3O3
SMILES:   Oc1n(nc(C)c1C(C[N+](=O)[O-])c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H19N3O3/c1-13-8-10-15(11-9-13)17(12-21(24)25)18-14(2)20-22(19(18)23)16-6-4-3-5-7-16/h3-11,17,23H,12H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=106.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.71361  SlogP: 3.60334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170158  Sterimol/B1: 2.41149  Sterimol/B2: 3.1862  Sterimol/B3: 6.2304
  Sterimol/B4: 8.38536  Sterimol/L: 15.1373 
 
 Surface and Volume Properties
  Accessible surface: 585.677  Positive charged surface: 309.299  Negative charged surface: 276.377  Volume: 321.875
  Hydrophobic surface: 475.336  Hydrophilic surface: 110.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.