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ENAMINE-ZINC04485291

 MMsINC code: MMs01541553
Type: Neutral
Formula: C17H15BrN3O3+
SMILES:   Brc1ccc(NC(=O)COC(=O)c2[nH+]c3n(c2)C=CC=C3)cc1C
InChI:   InChI=1/C17H14BrN3O3/c1-11-8-12(5-6-13(11)18)19-16(22)10-24-17(23)14-9-21-7-3-2-4-15(21)20-14/h2-9H,10H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=56.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.229 g/mol  logS: -4.37327  SlogP: 2.66612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314278  Sterimol/B1: 2.38198  Sterimol/B2: 2.39629  Sterimol/B3: 4.20067
  Sterimol/B4: 5.39854  Sterimol/L: 19.8212 
 
 Surface and Volume Properties
  Accessible surface: 611.823  Positive charged surface: 349.654  Negative charged surface: 262.169  Volume: 322.125
  Hydrophobic surface: 445.838  Hydrophilic surface: 165.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541554
ENAMINE-ZINC04485291