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TYGER-ZINC02580858

 MMsINC code: MMs03950384
Type: Neutral
Formula: C8H9N3O2
SMILES:   OC(=O)c1cc(ccc1)/C(=N\N)/N
InChI:   InChI=1/C8H9N3O2/c9-7(11-10)5-2-1-3-6(4-5)8(12)13/h1-4H,10H2,(H2,9,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=52.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.78709  SlogP: -0.0362  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.48617e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 2.52785
  Sterimol/B4: 6.28943  Sterimol/L: 11.7736 
 
 Surface and Volume Properties
  Accessible surface: 362.184  Positive charged surface: 210.178  Negative charged surface: 152.006  Volume: 162.625
  Hydrophobic surface: 132.039  Hydrophilic surface: 230.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03950385
TYGER-ZINC02580858