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NCID-ZINC05582926

 MMsINC code: MMs02478337
Type: Neutral
Formula: C13H16BrN3S
SMILES:   Brc1cc2N(CC)C(CCN3c2c(NC3=S)c1)C
InChI:   InChI=1/C13H16BrN3S/c1-3-16-8(2)4-5-17-12-10(15-13(17)18)6-9(14)7-11(12)16/h6-8H,3-5H2,1-2H3,(H,15,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.262 g/mol  logS: -4.97697  SlogP: 3.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363303  Sterimol/B1: 2.38886  Sterimol/B2: 5.51767  Sterimol/B3: 5.66406
  Sterimol/B4: 6.07432  Sterimol/L: 11.2467 
 
 Surface and Volume Properties
  Accessible surface: 480.577  Positive charged surface: 255.473  Negative charged surface: 225.104  Volume: 269.875
  Hydrophobic surface: 331.961  Hydrophilic surface: 148.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.