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PUBCHEM-ZINC00424568

 MMsINC code: MMs02681577
Type: Neutral
Formula: C13H16N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCN1CCCC1
InChI:   InChI=1/C13H16N4OS/c18-12-10-4-3-5-14-11(10)15-13(19)17(12)9-8-16-6-1-2-7-16/h3-5H,1-2,6-9H2,(H,14,15,19)

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Potential Energy
Epot(MMFF94)=26.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -2.57026  SlogP: 1.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547684  Sterimol/B1: 2.67374  Sterimol/B2: 2.97935  Sterimol/B3: 3.58314
  Sterimol/B4: 6.91131  Sterimol/L: 15.3154 
 
 Surface and Volume Properties
  Accessible surface: 487.678  Positive charged surface: 333.638  Negative charged surface: 154.04  Volume: 257.25
  Hydrophobic surface: 343.34  Hydrophilic surface: 144.338
 
 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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Ions/Tautomers related molecules


MMs02681578
PUBCHEM-ZINC00424568