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PUBCHEM-ZINC06521985

 MMsINC code: MMs03780376
Type: Neutral
Formula: C17H21N5O2
SMILES:   o1nc(cc1CCCOc1c(cc(-n2nc(nn2)C)cc1C)C)C
InChI:   InChI=1/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

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Potential Energy
Epot(MMFF94)=85.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -2.56074  SlogP: 2.89555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212179  Sterimol/B1: 2.33512  Sterimol/B2: 2.82797  Sterimol/B3: 3.71001
  Sterimol/B4: 7.19167  Sterimol/L: 21.2567 
 
 Surface and Volume Properties
  Accessible surface: 624.134  Positive charged surface: 359.567  Negative charged surface: 264.568  Volume: 320.375
  Hydrophobic surface: 523.61  Hydrophilic surface: 100.524
 
 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.