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ASINEX-ZINC04595716

 MMsINC code: MMs00354660
Type: Neutral
Formula: C19H16N6O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1ncnc(-n2ncc(c2)C)c1
InChI:   InChI=1/C19H16N6O/c1-13-9-23-25(11-13)19-8-18(20-12-21-19)24-22-10-16-15-5-3-2-4-14(15)6-7-17(16)26/h2-12,26H,1H3,(H,20,21,24)/b22-10+

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Potential Energy
Epot(MMFF94)=101.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.378 g/mol  logS: -4.3626  SlogP: 3.27552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187574  Sterimol/B1: 2.16577  Sterimol/B2: 2.51136  Sterimol/B3: 4.77555
  Sterimol/B4: 5.20565  Sterimol/L: 20.2103 
 
 Surface and Volume Properties
  Accessible surface: 621.385  Positive charged surface: 401.093  Negative charged surface: 209.192  Volume: 328.375
  Hydrophobic surface: 449.954  Hydrophilic surface: 171.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.