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ASINEX-ZINC00183627

 MMsINC code: MMs00087095
Type: Tautomer
Formula: C15H13BrN2
SMILES:   Brc1ccc(cc1)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C15H13BrN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.187 g/mol  logS: -4.54917  SlogP: 4.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133271  Sterimol/B1: 2.41426  Sterimol/B2: 3.78281  Sterimol/B3: 3.97114
  Sterimol/B4: 7.87335  Sterimol/L: 13.5832 
 
 Surface and Volume Properties
  Accessible surface: 480.676  Positive charged surface: 221.059  Negative charged surface: 259.617  Volume: 258.75
  Hydrophobic surface: 444.085  Hydrophilic surface: 36.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00087094
ASINEX-ZINC00183627