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PUBCHEM-ZINC05133021

 MMsINC code: MMs03207957
Type: Neutral
Formula: C4H4N6O4
SMILES:   O=C1NC2NC(=O)N(N=O)C2N1N=O
InChI:   InChI=1/C4H4N6O4/c11-3-5-1-2(9(3)7-13)10(8-14)4(12)6-1/h1-2H,(H,5,11)(H,6,12)/t1-,2+

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Potential Energy
Epot(MMFF94)=24.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.114 g/mol  logS: -0.54396  SlogP: -0.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213121  Sterimol/B1: 2.37527  Sterimol/B2: 2.80931  Sterimol/B3: 3.41247
  Sterimol/B4: 5.30578  Sterimol/L: 9.16677 
 
 Surface and Volume Properties
  Accessible surface: 326.746  Positive charged surface: 139.78  Negative charged surface: 186.966  Volume: 135.5
  Hydrophobic surface: 165.317  Hydrophilic surface: 161.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.