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MDPI-ZINC04273433

 MMsINC code: MMs02186574
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\Nc1ccccc1
InChI:   InChI=1/C13H11N3O2/c17-16(18)13-8-4-5-11(9-13)10-14-15-12-6-2-1-3-7-12/h1-10,15H/b14-10+

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Potential Energy
Epot(MMFF94)=75.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.79714  SlogP: 3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.92278e-07  Sterimol/B1: 2.09966  Sterimol/B2: 2.10079  Sterimol/B3: 3.66858
  Sterimol/B4: 4.64118  Sterimol/L: 16.2541 
 
 Surface and Volume Properties
  Accessible surface: 472.603  Positive charged surface: 222.646  Negative charged surface: 249.957  Volume: 225.125
  Hydrophobic surface: 347.774  Hydrophilic surface: 124.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.