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ALFAAESAR-ZINC02526460

 MMsINC code: MMs00023436
Type: Neutral
Formula: C8H6N2O5
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(cc1)C(=O)N
InChI:   InChI=1/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=51.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.145 g/mol  logS: -2.39663  SlogP: 0.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103546  Sterimol/B1: 2.5188  Sterimol/B2: 2.53419  Sterimol/B3: 2.69355
  Sterimol/B4: 6.28488  Sterimol/L: 11.6168 
 
 Surface and Volume Properties
  Accessible surface: 367.551  Positive charged surface: 171.779  Negative charged surface: 195.773  Volume: 164.5
  Hydrophobic surface: 104.518  Hydrophilic surface: 263.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00023437
ALFAAESAR-ZINC02526460