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PUBCHEM-ZINC06493972

 MMsINC code: MMs03766938
Type: Neutral
Formula: C17H13N5OS
SMILES:   s1cc(nc1)-c1[nH]c2cc(NC(=O)Nc3ccccc3)ccc2n1
InChI:   InChI=1/C17H13N5OS/c23-17(19-11-4-2-1-3-5-11)20-12-6-7-13-14(8-12)22-16(21-13)15-9-24-10-18-15/h1-10H,(H,21,22)(H2,19,20,23)

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Potential Energy
Epot(MMFF94)=61.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -5.19584  SlogP: 4.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113264  Sterimol/B1: 2.38068  Sterimol/B2: 2.9401  Sterimol/B3: 3.22811
  Sterimol/B4: 7.46454  Sterimol/L: 18.8989 
 
 Surface and Volume Properties
  Accessible surface: 582.215  Positive charged surface: 328.33  Negative charged surface: 253.885  Volume: 301.375
  Hydrophobic surface: 429.377  Hydrophilic surface: 152.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.