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NCID-ZINC01676562

MMsINC code: MMs02311716

Type: Neutral
Formula: C7H6N4O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\C(=O)C(=O)NN
InChI:   InChI=1/C7H6N4O5/c8-10-7(13)6(12)9-3-4-1-2-5(16-4)11(14)15/h1-3H,8H2,(H,10,13)/b9-3+

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Potential Energy
Epot(MMFF94)=92.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.148 g/mol  logS: -2.98462  SlogP: -0.8768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0016633  Sterimol/B1: 2.097  Sterimol/B2: 2.19586  Sterimol/B3: 2.56436
  Sterimol/B4: 6.24775  Sterimol/L: 14.8271 
 
 Surface and Volume Properties
  Accessible surface: 415.963  Positive charged surface: 200.462  Negative charged surface: 215.501  Volume: 174.75
  Hydrophobic surface: 101.52  Hydrophilic surface: 314.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.