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PUBCHEM-ZINC06862790

 MMsINC code: MMs03881013
Type: Neutral
Formula: C8H9N5O4
SMILES:   OC(=O)c1nc(cc(NN=C(N)N)c1)C(O)=O
InChI:   InChI=1/C8H9N5O4/c9-8(10)13-12-3-1-4(6(14)15)11-5(2-3)7(16)17/h1-2H,(H,11,12)(H,14,15)(H,16,17)(H4,9,10,13)

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Potential Energy
Epot(MMFF94)=37.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.191 g/mol  logS: -0.41873  SlogP: -0.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.90707e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09768  Sterimol/B3: 3.6138
  Sterimol/B4: 6.67053  Sterimol/L: 13.3826 
 
 Surface and Volume Properties
  Accessible surface: 434.826  Positive charged surface: 268.123  Negative charged surface: 166.703  Volume: 194.625
  Hydrophobic surface: 59.2028  Hydrophilic surface: 375.6232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs03881014
PUBCHEM-ZINC06862790