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IFLAB-ZINC04374925

 MMsINC code: MMs02049717
Type: Tautomer
Formula: C17H27N7
SMILES:   n1c(NC2CCCCC2)c2c(nc1N1CCN(CC1)C)n(nc2)C
InChI:   InChI=1/C17H27N7/c1-22-8-10-24(11-9-22)17-20-15(19-13-6-4-3-5-7-13)14-12-18-23(2)16(14)21-17/h12-13H,3-11H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=88.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.452 g/mol  logS: -3.38371  SlogP: 2.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627732  Sterimol/B1: 2.50688  Sterimol/B2: 3.04223  Sterimol/B3: 3.59397
  Sterimol/B4: 10.573  Sterimol/L: 14.7812 
 
 Surface and Volume Properties
  Accessible surface: 602.093  Positive charged surface: 533.381  Negative charged surface: 63.1518  Volume: 333.625
  Hydrophobic surface: 537.863  Hydrophilic surface: 64.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02049716
IFLAB-ZINC04374925