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IFLAB-ZINC05258472

 MMsINC code: MMs02087552
Type: Ionized
Formula: C13H19BrN3O3+
SMILES:   Brc1ccccc1NC(=O)CC([NH2+]CCC[NH3+])C(=O)[O-]
InChI:   InChI=1/C13H18BrN3O3/c14-9-4-1-2-5-10(9)17-12(18)8-11(13(19)20)16-7-3-6-15/h1-2,4-5,11,16H,3,6-8,15H2,(H,17,18)(H,19,20)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.217 g/mol  logS: -2.42686  SlogP: -1.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289759  Sterimol/B1: 2.54643  Sterimol/B2: 2.81974  Sterimol/B3: 2.98049
  Sterimol/B4: 8.46438  Sterimol/L: 16.5027 
 
 Surface and Volume Properties
  Accessible surface: 563.298  Positive charged surface: 333.501  Negative charged surface: 229.797  Volume: 288.875
  Hydrophobic surface: 371.817  Hydrophilic surface: 191.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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MMs02087551
IFLAB-ZINC05258472