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PUBCHEM-ZINC02051812

 MMsINC code: MMs02866618
Type: Neutral
Formula: C14H19N3O4
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NNC(C(C)(C)C)=C
InChI:   InChI=1/C14H19N3O4/c1-10(14(2,3)4)15-16-13(18)21-9-11-5-7-12(8-6-11)17(19)20/h5-8,15H,1,9H2,2-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=80.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -3.2698  SlogP: 3.1518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859681  Sterimol/B1: 3.37217  Sterimol/B2: 3.62329  Sterimol/B3: 3.62502
  Sterimol/B4: 6.71941  Sterimol/L: 14.9585 
 
 Surface and Volume Properties
  Accessible surface: 559.033  Positive charged surface: 293.743  Negative charged surface: 265.29  Volume: 276.625
  Hydrophobic surface: 318.397  Hydrophilic surface: 240.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.