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IBS-ZINC02426876

 MMsINC code: MMs01860426
Type: Neutral
Formula: C17H21N5OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCO)-n1nc(cc1C)C
InChI:   InChI=1/C17H21N5OS/c1-10-9-11(2)22(21-10)17-19-15(18-7-8-23)14-12-5-3-4-6-13(12)24-16(14)20-17/h9,23H,3-8H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=84.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.455 g/mol  logS: -4.92909  SlogP: 2.77678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252873  Sterimol/B1: 2.9228  Sterimol/B2: 3.00582  Sterimol/B3: 5.46578
  Sterimol/B4: 6.55811  Sterimol/L: 16.2968 
 
 Surface and Volume Properties
  Accessible surface: 597.587  Positive charged surface: 422.385  Negative charged surface: 170.011  Volume: 324.375
  Hydrophobic surface: 487.376  Hydrophilic surface: 110.211
 
 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.