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ASINEX-ZINC00233443

 MMsINC code: MMs00095267
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C1n2nc(cc2NC(=C1)CCC)-c1ccc(cc1)C
InChI:   InChI=1/C16H17N3O/c1-3-4-13-9-16(20)19-15(17-13)10-14(18-19)12-7-5-11(2)6-8-12/h5-10,17H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -4.52362  SlogP: 3.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170131  Sterimol/B1: 2.44488  Sterimol/B2: 2.77041  Sterimol/B3: 3.35581
  Sterimol/B4: 6.25977  Sterimol/L: 17.6713 
 
 Surface and Volume Properties
  Accessible surface: 528.552  Positive charged surface: 305.723  Negative charged surface: 222.83  Volume: 267.25
  Hydrophobic surface: 414.845  Hydrophilic surface: 113.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.