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NCID-ZINC01603664

 MMsINC code: MMs02256300
Type: Neutral
Formula: C6H6N6O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(N[N+](=O)[O-])=N
InChI:   InChI=1/C6H6N6O5/c7-6(10-12(15)16)9-8-3-4-1-2-5(17-4)11(13)14/h1-3H,(H3,7,9,10)/b8-3+

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Potential Energy
Epot(MMFF94)=61.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.151 g/mol  logS: -3.53792  SlogP: -0.17263  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.75453e-07  Sterimol/B1: 2.09592  Sterimol/B2: 2.09886  Sterimol/B3: 4.29278
  Sterimol/B4: 4.66331  Sterimol/L: 15.6649 
 
 Surface and Volume Properties
  Accessible surface: 430.141  Positive charged surface: 181.421  Negative charged surface: 248.72  Volume: 180.75
  Hydrophobic surface: 103.93  Hydrophilic surface: 326.211
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.