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ACROSORGANICS-ZINC03995434

 MMsINC code: MMs00016493
Type: Neutral
Formula: C8H4N4O6
SMILES:   O=C1Nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2NC1=O
InChI:   InChI=1/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)

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Potential Energy
Epot(MMFF94)=77.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.142 g/mol  logS: -3.51836  SlogP: 0.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115478  Sterimol/B1: 2.45062  Sterimol/B2: 2.54682  Sterimol/B3: 2.89558
  Sterimol/B4: 5.66781  Sterimol/L: 11.6021 
 
 Surface and Volume Properties
  Accessible surface: 386.119  Positive charged surface: 138.104  Negative charged surface: 248.015  Volume: 178.375
  Hydrophobic surface: 88.3043  Hydrophilic surface: 297.8147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.