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PUBCHEM-ZINC05892151

 MMsINC code: MMs03432190
Type: Neutral
Formula: C17H19BrN6
SMILES:   Brc1cc(C)c(NCc2cnc3nc(nc(N)c3c2C)N)c(c1)C
InChI:   InChI=1/C17H19BrN6/c1-8-4-12(18)5-9(2)14(8)21-6-11-7-22-16-13(10(11)3)15(19)23-17(20)24-16/h4-5,7,21H,6H2,1-3H3,(H4,19,20,22,23,24)

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Potential Energy
Epot(MMFF94)=104.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.285 g/mol  logS: -5.91771  SlogP: 3.75546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262149  Sterimol/B1: 2.20608  Sterimol/B2: 2.53582  Sterimol/B3: 3.34082
  Sterimol/B4: 7.31129  Sterimol/L: 18.3651 
 
 Surface and Volume Properties
  Accessible surface: 577.848  Positive charged surface: 333.19  Negative charged surface: 238.78  Volume: 326.375
  Hydrophobic surface: 362.895  Hydrophilic surface: 214.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.