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IFLAB-ZINC05258473

 MMsINC code: MMs02087554
Type: Ionized
Formula: C14H21BrN3O3+
SMILES:   Brc1ccccc1NC(=O)CC([NH2+]CCC[NH2+]C)C(=O)[O-]
InChI:   InChI=1/C14H20BrN3O3/c1-16-7-4-8-17-12(14(20)21)9-13(19)18-11-6-3-2-5-10(11)15/h2-3,5-6,12,16-17H,4,7-9H2,1H3,(H,18,19)(H,20,21)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.244 g/mol  logS: -2.50244  SlogP: -1.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251384  Sterimol/B1: 2.76364  Sterimol/B2: 3.02771  Sterimol/B3: 3.62665
  Sterimol/B4: 7.68772  Sterimol/L: 17.9716 
 
 Surface and Volume Properties
  Accessible surface: 598.22  Positive charged surface: 366.742  Negative charged surface: 231.478  Volume: 308.5
  Hydrophobic surface: 423.157  Hydrophilic surface: 175.063
 
 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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MMs02087553
IFLAB-ZINC05258473