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NCID-ZINC04684320

 MMsINC code: MMs02393412
Type: Neutral
Formula: C8H3N3O6
SMILES:   O=C1c2c(NC1=O)c([N+](=O)[O-])cc([N+](=O)[O-])c2
InChI:   InChI=1/C8H3N3O6/c12-7-4-1-3(10(14)15)2-5(11(16)17)6(4)9-8(7)13/h1-2H,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=79.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.127 g/mol  logS: -3.62118  SlogP: 0.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61502e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 3.41783
  Sterimol/B4: 6.77815  Sterimol/L: 11.6809 
 
 Surface and Volume Properties
  Accessible surface: 371.121  Positive charged surface: 115.927  Negative charged surface: 255.194  Volume: 166.875
  Hydrophobic surface: 87.5007  Hydrophilic surface: 283.6203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.