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PUBCHEM-ZINC02011038

 MMsINC code: MMs02849179
Type: Neutral
Formula: C9H16BrN5
SMILES:   Brc1nc(nc(n1)NCC)N(CC)CC
InChI:   InChI=1/C9H16BrN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-56.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.166 g/mol  logS: -4.05131  SlogP: 1.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695138  Sterimol/B1: 2.87217  Sterimol/B2: 3.81962  Sterimol/B3: 4.3905
  Sterimol/B4: 6.90378  Sterimol/L: 13.6715 
 
 Surface and Volume Properties
  Accessible surface: 485.176  Positive charged surface: 312.578  Negative charged surface: 172.598  Volume: 234.875
  Hydrophobic surface: 344.265  Hydrophilic surface: 140.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.