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ALFAAESAR-ZINC04520904

 MMsINC code: MMs00024825
Type: Neutral
Formula: C10H11N3O6
SMILES:   O(C(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C)C
InChI:   InChI=1/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=99.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -3.49718  SlogP: 1.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694713  Sterimol/B1: 2.1385  Sterimol/B2: 2.99622  Sterimol/B3: 4.89779
  Sterimol/B4: 6.2832  Sterimol/L: 15.0674 
 
 Surface and Volume Properties
  Accessible surface: 457.537  Positive charged surface: 220.973  Negative charged surface: 236.564  Volume: 220.875
  Hydrophobic surface: 242.039  Hydrophilic surface: 215.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.