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IFLAB-ZINC00075249

 MMsINC code: MMs01973071
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-/m1/s1

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Potential Energy
Epot(MMFF94)=113.876 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: 0.198412  Sterimol/B1: 2.21234  Sterimol/B2: 4.61995  Sterimol/B3: 4.95537
  Sterimol/B4: 8.79745  Sterimol/L: 15.3866 
 
 Surface and Volume Properties
  Accessible surface: 575.039  Positive charged surface: 301.967  Negative charged surface: 273.071  Volume: 320.75
  Hydrophobic surface: 471.333  Hydrophilic surface: 103.706
 
 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.