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MAYBRIDGE-ZINC00109932

 MMsINC code: MMs02133226
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccc([N+](=O)[O-])cc1)C)CC
InChI:   InChI=1/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.66474  SlogP: 2.57404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678346  Sterimol/B1: 2.07837  Sterimol/B2: 2.54611  Sterimol/B3: 4.97596
  Sterimol/B4: 6.52358  Sterimol/L: 16.7488 
 
 Surface and Volume Properties
  Accessible surface: 535.218  Positive charged surface: 279.562  Negative charged surface: 255.657  Volume: 266.5
  Hydrophobic surface: 380.255  Hydrophilic surface: 154.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.