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IFLAB-ZINC04280259

 MMsINC code: MMs02036122
Type: Neutral
Formula: C17H13BrN4S
SMILES:   Brc1ccccc1-c1n2NC(=CSc2nn1)c1ccc(cc1)C
InChI:   InChI=1/C17H13BrN4S/c1-11-6-8-12(9-7-11)15-10-23-17-20-19-16(22(17)21-15)13-4-2-3-5-14(13)18/h2-10,21H,1H3

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Potential Energy
Epot(MMFF94)=87.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.289 g/mol  logS: -7.10694  SlogP: 4.66382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434923  Sterimol/B1: 2.91301  Sterimol/B2: 3.40426  Sterimol/B3: 3.42087
  Sterimol/B4: 8.13494  Sterimol/L: 15.1966 
 
 Surface and Volume Properties
  Accessible surface: 561.769  Positive charged surface: 236.49  Negative charged surface: 325.279  Volume: 315.75
  Hydrophobic surface: 500.544  Hydrophilic surface: 61.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.