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IBS-ZINC00266428

 MMsINC code: MMs01734108
Type: Neutral
Formula: C12H13N3O2
SMILES:   O1C(=N\C(=C\NN(C)C)\C1=O)c1ccccc1
InChI:   InChI=1/C12H13N3O2/c1-15(2)13-8-10-12(16)17-11(14-10)9-6-4-3-5-7-9/h3-8,13H,1-2H3/b10-8+

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Potential Energy
Epot(MMFF94)=72.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.4141  SlogP: 0.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347831  Sterimol/B1: 2.38743  Sterimol/B2: 3.78782  Sterimol/B3: 4.1795
  Sterimol/B4: 4.76278  Sterimol/L: 15.6908 
 
 Surface and Volume Properties
  Accessible surface: 476.214  Positive charged surface: 324.398  Negative charged surface: 151.816  Volume: 222.75
  Hydrophobic surface: 387.944  Hydrophilic surface: 88.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.