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NCID-ZINC01653259

 MMsINC code: MMs02292319
Type: Neutral
Formula: C8H6N2O7
SMILES:   Oc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc1C(=O)C
InChI:   InChI=1/C8H6N2O7/c1-3(11)4-2-5(9(14)15)8(13)6(7(4)12)10(16)17/h2,12-13H,1H3

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Potential Energy
Epot(MMFF94)=92.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.143 g/mol  logS: -2.55371  SlogP: 1.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407518  Sterimol/B1: 2.80684  Sterimol/B2: 2.91928  Sterimol/B3: 4.55333
  Sterimol/B4: 5.3479  Sterimol/L: 10.6681 
 
 Surface and Volume Properties
  Accessible surface: 388.937  Positive charged surface: 153.802  Negative charged surface: 235.134  Volume: 176.875
  Hydrophobic surface: 125.136  Hydrophilic surface: 263.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.