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PUBCHEM-ZINC02047575

 MMsINC code: MMs02865459
Type: Ionized
Formula: C16H15BrN3O+
SMILES:   Brc1cc(cc(-c2[nH]c3c(c2)cc(cc3)C(=[NH2+])N)c1O)C
InChI:   InChI=1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.22 g/mol  logS: -5.70081  SlogP: 2.07582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274456  Sterimol/B1: 2.14417  Sterimol/B2: 2.24007  Sterimol/B3: 3.61999
  Sterimol/B4: 7.40511  Sterimol/L: 16.0604 
 
 Surface and Volume Properties
  Accessible surface: 551.265  Positive charged surface: 303.711  Negative charged surface: 241.801  Volume: 288.375
  Hydrophobic surface: 380.154  Hydrophilic surface: 171.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs02865458
PUBCHEM-ZINC02047575