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SIAL-ZINC04566519

 MMsINC code: MMs03923441
Type: Neutral
Formula: C8H8N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C/C=N/NC(=O)N
InChI:   InChI=1/C8H8N4O4/c9-8(13)11-10-5-1-2-6-3-4-7(16-6)12(14)15/h1-5H,(H3,9,11,13)/b2-1-,10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -3.07634  SlogP: 0.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328999  Sterimol/B1: 2.097  Sterimol/B2: 2.28907  Sterimol/B3: 3.50904
  Sterimol/B4: 6.07977  Sterimol/L: 13.3462 
 
 Surface and Volume Properties
  Accessible surface: 425.752  Positive charged surface: 208.964  Negative charged surface: 216.788  Volume: 186.75
  Hydrophobic surface: 165.153  Hydrophilic surface: 260.599
 
 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.