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IFLAB-ZINC00075175

 MMsINC code: MMs01973046
Type: Neutral
Formula: C15H19N3O4
SMILES:   O(C)c1cc(OC)ccc1C(n1nc(cc1C)C)C[N+](=O)[O-]
InChI:   InChI=1/C15H19N3O4/c1-10-7-11(2)18(16-10)14(9-17(19)20)13-6-5-12(21-3)8-15(13)22-4/h5-8,14H,9H2,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.97108  SlogP: 2.47874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220059  Sterimol/B1: 2.18456  Sterimol/B2: 2.67992  Sterimol/B3: 6.08632
  Sterimol/B4: 9.03403  Sterimol/L: 12.9325 
 
 Surface and Volume Properties
  Accessible surface: 544.279  Positive charged surface: 367.477  Negative charged surface: 176.802  Volume: 289
  Hydrophobic surface: 456.499  Hydrophilic surface: 87.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.