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ASINEX-ZINC00368775

MMsINC code: MMs00125253

Type: Ionized
Formula: C8H9N2O2-
SMILES:   O=C([O-])c1cc(N)cc(N)c1C
InChI:   InChI=1/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.172 g/mol  logS: -1.21696  SlogP: -0.47708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299474  Sterimol/B1: 2.31471  Sterimol/B2: 2.74074  Sterimol/B3: 4.54342
  Sterimol/B4: 5.38388  Sterimol/L: 9.63932 
 
 Surface and Volume Properties
  Accessible surface: 344.086  Positive charged surface: 201.543  Negative charged surface: 142.544  Volume: 153.625
  Hydrophobic surface: 146.642  Hydrophilic surface: 197.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs00125252
ASINEX-ZINC00368775