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CHEMBLOCK-ZINC00052613

 MMsINC code: MMs00489847
Type: Neutral
Formula: C7H6N2O4
SMILES:   OC(=O)c1ccc(N)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=50.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -1.86539  SlogP: 0.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138822  Sterimol/B1: 2.54353  Sterimol/B2: 2.55565  Sterimol/B3: 2.6699
  Sterimol/B4: 6.26034  Sterimol/L: 10.4341 
 
 Surface and Volume Properties
  Accessible surface: 339.472  Positive charged surface: 170.83  Negative charged surface: 168.642  Volume: 145.75
  Hydrophobic surface: 119.824  Hydrophilic surface: 219.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00489848
CHEMBLOCK-ZINC00052613