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PUBCHEM-ZINC05114764

 MMsINC code: MMs03203006
Type: Neutral
Formula: C17H19N5
SMILES:   [nH]1nc(N=Nc2ccc(N(CC)CC)cc2)c2c1cccc2
InChI:   InChI=1/C17H19N5/c1-3-22(4-2)14-11-9-13(10-12-14)18-20-17-15-7-5-6-8-16(15)19-21-17/h5-12H,3-4H2,1-2H3,(H,19,21)/b20-18+

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Potential Energy
Epot(MMFF94)=86.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -4.45349  SlogP: 4.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228735  Sterimol/B1: 2.10724  Sterimol/B2: 2.52226  Sterimol/B3: 4.31842
  Sterimol/B4: 6.78476  Sterimol/L: 17.4343 
 
 Surface and Volume Properties
  Accessible surface: 562.891  Positive charged surface: 342.7  Negative charged surface: 215.005  Volume: 297.75
  Hydrophobic surface: 435.625  Hydrophilic surface: 127.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.