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IBS-ZINC05483703

 MMsINC code: MMs01952558
Type: Neutral
Formula: C15H18BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)N3CCN(CC3)C)c2C)cc1
InChI:   InChI=1/C15H18BrN3O/c1-10-12-9-11(16)3-4-13(12)17-14(10)15(20)19-7-5-18(2)6-8-19/h3-4,9,17H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.233 g/mol  logS: -3.16543  SlogP: 2.62642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126057  Sterimol/B1: 2.31964  Sterimol/B2: 3.24935  Sterimol/B3: 4.84801
  Sterimol/B4: 6.49672  Sterimol/L: 15.9542 
 
 Surface and Volume Properties
  Accessible surface: 527.307  Positive charged surface: 322.844  Negative charged surface: 199.904  Volume: 285.875
  Hydrophobic surface: 469.579  Hydrophilic surface: 57.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01952559
IBS-ZINC05483703