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PUBCHEM-ZINC00227291

 MMsINC code: MMs02642519
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccccc1-c1nnc(n1-c1ccccc1)C
InChI:   InChI=1/C15H13N3O/c1-11-16-17-15(13-9-5-6-10-14(13)19)18(11)12-7-3-2-4-8-12/h2-10,19H,1H3

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Potential Energy
Epot(MMFF94)=81.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.01725  SlogP: 2.94832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175398  Sterimol/B1: 2.77176  Sterimol/B2: 3.17184  Sterimol/B3: 4.01217
  Sterimol/B4: 7.56179  Sterimol/L: 11.4145 
 
 Surface and Volume Properties
  Accessible surface: 460.444  Positive charged surface: 261.235  Negative charged surface: 199.209  Volume: 246.75
  Hydrophobic surface: 377.01  Hydrophilic surface: 83.434
 
 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.