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PUBCHEM-ZINC06467891

 MMsINC code: MMs03749576
Type: Neutral
Formula: C16H21N3
SMILES:   n1nn(c2c1cccc2)C#CCC(CC(C)(C)C)C
InChI:   InChI=1/C16H21N3/c1-13(12-16(2,3)4)8-7-11-19-15-10-6-5-9-14(15)17-18-19/h5-6,9-10,13H,8,12H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -5.64877  SlogP: 3.70271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524408  Sterimol/B1: 2.40713  Sterimol/B2: 3.38686  Sterimol/B3: 4.65058
  Sterimol/B4: 5.22842  Sterimol/L: 17.2142 
 
 Surface and Volume Properties
  Accessible surface: 522.933  Positive charged surface: 296.511  Negative charged surface: 226.422  Volume: 273.375
  Hydrophobic surface: 383.695  Hydrophilic surface: 139.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.