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ACROSORGANICS-ZINC00156165

 MMsINC code: MMs00005372
Type: Neutral
Formula: C9H6N2O4
SMILES:   OC(=O)c1[nH]c2c(c1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)

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Potential Energy
Epot(MMFF94)=30.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -2.58733  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28466e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 3.17256
  Sterimol/B4: 6.14743  Sterimol/L: 11.3328 
 
 Surface and Volume Properties
  Accessible surface: 369  Positive charged surface: 154.537  Negative charged surface: 208.078  Volume: 168.25
  Hydrophobic surface: 173.868  Hydrophilic surface: 195.132
 
 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


MMs00005373
ACROSORGANICS-ZINC00156165