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ASINEX-ZINC04511508

 MMsINC code: MMs00346108
Type: Neutral
Formula: C15H19N3O2
SMILES:   O1C(CN(CC1C)Cc1oc(nn1)-c1ccccc1)C
InChI:   InChI=1/C15H19N3O2/c1-11-8-18(9-12(2)19-11)10-14-16-17-15(20-14)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+

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Potential Energy
Epot(MMFF94)=79.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -4.00108  SlogP: 2.6122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748246  Sterimol/B1: 2.54267  Sterimol/B2: 2.5596  Sterimol/B3: 4.62298
  Sterimol/B4: 6.50261  Sterimol/L: 16.1754 
 
 Surface and Volume Properties
  Accessible surface: 538.375  Positive charged surface: 353.611  Negative charged surface: 184.764  Volume: 271.375
  Hydrophobic surface: 415.329  Hydrophilic surface: 123.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.