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IFLAB-ZINC05258472

 MMsINC code: MMs02087551
Type: Neutral
Formula: C13H18BrN3O3
SMILES:   Brc1ccccc1NC(=O)CC(NCCCN)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)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.209 g/mol  logS: -2.21519  SlogP: 1.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741024  Sterimol/B1: 2.31619  Sterimol/B2: 3.2249  Sterimol/B3: 5.74455
  Sterimol/B4: 8.00608  Sterimol/L: 14.5805 
 
 Surface and Volume Properties
  Accessible surface: 563.668  Positive charged surface: 336.713  Negative charged surface: 226.955  Volume: 284.75
  Hydrophobic surface: 379.02  Hydrophilic surface: 184.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02087552
IFLAB-ZINC05258472