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PUBCHEM-ZINC00049119

 MMsINC code: MMs02630217
Type: Neutral
Formula: C21H15N3O2
SMILES:   Oc1ccccc1\C=N\N1C(=Nc2c(cccc2)C1=O)c1ccccc1
InChI:   InChI=1/C21H15N3O2/c25-19-13-7-4-10-16(19)14-22-24-20(15-8-2-1-3-9-15)23-18-12-6-5-11-17(18)21(24)26/h1-14,25H/b22-14+

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Potential Energy
Epot(MMFF94)=130.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -5.49855  SlogP: 3.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775559  Sterimol/B1: 2.35861  Sterimol/B2: 3.68279  Sterimol/B3: 3.84905
  Sterimol/B4: 9.1793  Sterimol/L: 16.302 
 
 Surface and Volume Properties
  Accessible surface: 579.773  Positive charged surface: 328.969  Negative charged surface: 250.803  Volume: 325.25
  Hydrophobic surface: 499.845  Hydrophilic surface: 79.928
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.