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PUBCHEM-ZINC05282660

 MMsINC code: MMs03231257
Type: Neutral
Formula: C15H19N3O
SMILES:   OC1(CCCCC1)/C(/n1nnc2c1cccc2)=C/C
InChI:   InChI=1/C15H19N3O/c1-2-14(15(19)10-6-3-7-11-15)18-13-9-5-4-8-12(13)16-17-18/h2,4-5,8-9,19H,3,6-7,10-11H2,1H3/b14-2-

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Potential Energy
Epot(MMFF94)=72.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.898  SlogP: 2.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231661  Sterimol/B1: 2.46378  Sterimol/B2: 3.61484  Sterimol/B3: 4.44738
  Sterimol/B4: 6.99707  Sterimol/L: 12.1503 
 
 Surface and Volume Properties
  Accessible surface: 467.085  Positive charged surface: 294.238  Negative charged surface: 172.847  Volume: 260.625
  Hydrophobic surface: 383.93  Hydrophilic surface: 83.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.