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IBS-ZINC01825426

 MMsINC code: MMs01777599
Type: Neutral
Formula: C17H17BrN4S
SMILES:   Brc1cc(ccc1)-c1nnc(SCc2ccc(cc2C)C)n1N
InChI:   InChI=1/C17H17BrN4S/c1-11-6-7-14(12(2)8-11)10-23-17-21-20-16(22(17)19)13-4-3-5-15(18)9-13/h3-9H,10,19H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.321 g/mol  logS: -8.07824  SlogP: 4.59694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537309  Sterimol/B1: 3.06061  Sterimol/B2: 4.17832  Sterimol/B3: 4.59377
  Sterimol/B4: 5.13769  Sterimol/L: 19.2317 
 
 Surface and Volume Properties
  Accessible surface: 609.288  Positive charged surface: 287.796  Negative charged surface: 321.493  Volume: 330.75
  Hydrophobic surface: 490.01  Hydrophilic surface: 119.278
 
 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.