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CHEMBRIDGE-ZINC04956783

 MMsINC code: MMs00815426
Type: Neutral
Formula: C19H15N3O
SMILES:   Oc1cc(ccc1)\C=N\c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C19H15N3O/c23-19-8-4-5-15(13-19)14-20-16-9-11-18(12-10-16)22-21-17-6-2-1-3-7-17/h1-14,23H/b20-14+,22-21+

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Potential Energy
Epot(MMFF94)=77.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.349 g/mol  logS: -4.84047  SlogP: 5.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130759  Sterimol/B1: 2.88454  Sterimol/B2: 2.93295  Sterimol/B3: 3.56449
  Sterimol/B4: 4.747  Sterimol/L: 20.3113 
 
 Surface and Volume Properties
  Accessible surface: 591.411  Positive charged surface: 325.848  Negative charged surface: 265.563  Volume: 301.375
  Hydrophobic surface: 524.175  Hydrophilic surface: 67.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.