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ASINEX-ZINC04715097

 MMsINC code: MMs00364499
Type: Neutral
Formula: C6H6N2O3
SMILES:   O=C1NC(=NC(=C1)C(O)=O)C
InChI:   InChI=1/C6H6N2O3/c1-3-7-4(6(10)11)2-5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)

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Potential Energy
Epot(MMFF94)=5.12296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.9686  SlogP: -0.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200309  Sterimol/B1: 2.3748  Sterimol/B2: 2.37531  Sterimol/B3: 2.49315
  Sterimol/B4: 6.17451  Sterimol/L: 9.56767 
 
 Surface and Volume Properties
  Accessible surface: 318.795  Positive charged surface: 181.826  Negative charged surface: 136.969  Volume: 128.125
  Hydrophobic surface: 126.153  Hydrophilic surface: 192.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00364500
ASINEX-ZINC04715097