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PUBCHEM-ZINC03590249

 MMsINC code: MMs03017954
Type: Neutral
Formula: C17H21N5O2
SMILES:   o1nc(cc1CCCOc1c(cc(cc1C)-c1nn(nn1)C)C)C
InChI:   InChI=1/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=81.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -3.43025  SlogP: 3.16113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212241  Sterimol/B1: 2.33497  Sterimol/B2: 2.82266  Sterimol/B3: 3.71285
  Sterimol/B4: 7.19446  Sterimol/L: 21.0799 
 
 Surface and Volume Properties
  Accessible surface: 625.109  Positive charged surface: 395.532  Negative charged surface: 229.576  Volume: 319.875
  Hydrophobic surface: 523.939  Hydrophilic surface: 101.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.