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NCID-ZINC01621965

 MMsINC code: MMs02269787
Type: Neutral
Formula: C8H6N2O5
SMILES:   O=C(C[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O5/c11-8(5-9(12)13)6-3-1-2-4-7(6)10(14)15/h1-4H,5H2

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Potential Energy
Epot(MMFF94)=55.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.145 g/mol  logS: -3.24073  SlogP: 1.0542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642847  Sterimol/B1: 2.54885  Sterimol/B2: 2.83694  Sterimol/B3: 3.42841
  Sterimol/B4: 6.45102  Sterimol/L: 11.723 
 
 Surface and Volume Properties
  Accessible surface: 361.349  Positive charged surface: 131.425  Negative charged surface: 229.924  Volume: 163.5
  Hydrophobic surface: 190.24  Hydrophilic surface: 171.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.