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NCID-ZINC01692074

 MMsINC code: MMs02323881
Type: Neutral
Formula: C9H6N2O4
SMILES:   OC(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1
InChI:   InChI=1/C9H6N2O4/c12-9(13)7-4-10-8-2-1-5(11(14)15)3-6(7)8/h1-4,10H,(H,12,13)

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Potential Energy
Epot(MMFF94)=37.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -2.43441  SlogP: 1.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.67831e-07  Sterimol/B1: 2.09734  Sterimol/B2: 2.09787  Sterimol/B3: 3.55327
  Sterimol/B4: 5.3594  Sterimol/L: 11.8348 
 
 Surface and Volume Properties
  Accessible surface: 372.136  Positive charged surface: 156.297  Negative charged surface: 210.028  Volume: 167.5
  Hydrophobic surface: 144.161  Hydrophilic surface: 227.975
 
 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


MMs02323882
NCID-ZINC01692074