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PUBCHEM-ZINC00276035

 MMsINC code: MMs02648955
Type: Neutral
Formula: C15H14N4OS
SMILES:   s1ccc(C)c1\C=N\NC(=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C15H14N4OS/c1-11-6-7-21-14(11)8-17-18-15(20)9-19-10-16-12-4-2-3-5-13(12)19/h2-8,10H,9H2,1H3,(H,18,20)/b17-8+

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Potential Energy
Epot(MMFF94)=71.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -3.84544  SlogP: 2.82292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614359  Sterimol/B1: 2.77696  Sterimol/B2: 3.36346  Sterimol/B3: 4.60476
  Sterimol/B4: 5.2049  Sterimol/L: 16.9338 
 
 Surface and Volume Properties
  Accessible surface: 555.178  Positive charged surface: 311.203  Negative charged surface: 243.975  Volume: 277.375
  Hydrophobic surface: 451.796  Hydrophilic surface: 103.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.