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PUBCHEM-ZINC03715937

 MMsINC code: MMs03055246
Type: Neutral
Formula: C13H17N3
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C13H17N3/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(14)16-15-12/h4-9H,3H2,1-2H3,(H3,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=28.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -4.26782  SlogP: 3.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529092  Sterimol/B1: 2.41823  Sterimol/B2: 3.00019  Sterimol/B3: 4.33569
  Sterimol/B4: 4.82134  Sterimol/L: 15.2785 
 
 Surface and Volume Properties
  Accessible surface: 453.174  Positive charged surface: 291.532  Negative charged surface: 161.642  Volume: 227.5
  Hydrophobic surface: 271.582  Hydrophilic surface: 181.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.