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PUBCHEM-ZINC00387979

 MMsINC code: MMs02671072
Type: Neutral
Formula: C13H11N3OS
SMILES:   s1c2nc(nc(O)c2cc1CC)-c1ncccc1
InChI:   InChI=1/C13H11N3OS/c1-2-8-7-9-12(17)15-11(16-13(9)18-8)10-5-3-4-6-14-10/h3-7H,2H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=56.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.317 g/mol  logS: -4.41346  SlogP: 3.02127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204654  Sterimol/B1: 2.13399  Sterimol/B2: 3.51254  Sterimol/B3: 3.55719
  Sterimol/B4: 5.58529  Sterimol/L: 15.979 
 
 Surface and Volume Properties
  Accessible surface: 476.647  Positive charged surface: 290.743  Negative charged surface: 180.444  Volume: 235.125
  Hydrophobic surface: 334.465  Hydrophilic surface: 142.182
 
 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: no related molecules available.