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PUBCHEM-ZINC05731116

 MMsINC code: MMs03363108
Type: Neutral
Formula: C8H7N5O2
SMILES:   ON(O)c1ccc(cc1)C1=NC(N=N1)=N
InChI:   InChI=1/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4,9,14-15H/b9-8-

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Potential Energy
Epot(MMFF94)=52.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.177 g/mol  logS: -2.00047  SlogP: 1.41857  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80493e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09916  Sterimol/B3: 2.45221
  Sterimol/B4: 4.94494  Sterimol/L: 14.0234 
 
 Surface and Volume Properties
  Accessible surface: 382.459  Positive charged surface: 188.321  Negative charged surface: 194.139  Volume: 174
  Hydrophobic surface: 144.536  Hydrophilic surface: 237.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.