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PUBCHEM-ZINC00384292

 MMsINC code: MMs02668929
Type: Neutral
Formula: C17H15N3O
SMILES:   O=C(c1ccccc1)c1nnn(c1)Cc1ccc(cc1)C
InChI:   InChI=1/C17H15N3O/c1-13-7-9-14(10-8-13)11-20-12-16(18-19-20)17(21)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3

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Potential Energy
Epot(MMFF94)=81.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -3.70274  SlogP: 3.13222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645767  Sterimol/B1: 2.69775  Sterimol/B2: 2.74117  Sterimol/B3: 4.84116
  Sterimol/B4: 6.06162  Sterimol/L: 17.0783 
 
 Surface and Volume Properties
  Accessible surface: 538.388  Positive charged surface: 290.858  Negative charged surface: 247.529  Volume: 275.625
  Hydrophobic surface: 446.917  Hydrophilic surface: 91.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.