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ALFAAESAR-ZINC03875722

 MMsINC code: MMs00024393
Type: Neutral
Formula: C8H6N2O5
SMILES:   OC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=70.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.145 g/mol  logS: -2.37304  SlogP: 0.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127376  Sterimol/B1: 2.097  Sterimol/B2: 2.76864  Sterimol/B3: 2.80895
  Sterimol/B4: 4.83658  Sterimol/L: 13.6227 
 
 Surface and Volume Properties
  Accessible surface: 380.469  Positive charged surface: 163.72  Negative charged surface: 216.749  Volume: 164.875
  Hydrophobic surface: 145.281  Hydrophilic surface: 235.188
 
 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


MMs00024394
ALFAAESAR-ZINC03875722