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SIAL-ZINC05324928

 MMsINC code: MMs03929782
Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N=C(NC(Cc2ccccc2)=C1CCCCC(O)=O)N
InChI:   InChI=1/C16H19N3O3/c17-16-18-13(10-11-6-2-1-3-7-11)12(15(22)19-16)8-4-5-9-14(20)21/h1-3,6-7H,4-5,8-10H2,(H,20,21)(H3,17,18,19,22)

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Potential Energy
Epot(MMFF94)=21.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.22824  SlogP: 1.57267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917511  Sterimol/B1: 2.25502  Sterimol/B2: 3.39651  Sterimol/B3: 4.24888
  Sterimol/B4: 9.31225  Sterimol/L: 15.3874 
 
 Surface and Volume Properties
  Accessible surface: 548.618  Positive charged surface: 339.055  Negative charged surface: 209.564  Volume: 287.75
  Hydrophobic surface: 301.28  Hydrophilic surface: 247.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03929783
SIAL-ZINC05324928