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ASINEX-ZINC04558335

MMsINC code: MMs00352034

Type: Neutral
Formula: C17H13BrN3O2+
SMILES:   Brc1ccc(cc1)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1
InChI:   InChI=1/C17H12BrN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,13-15H/p+1/t13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.214 g/mol  logS: -3.63325  SlogP: 1.95318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165414  Sterimol/B1: 3.19576  Sterimol/B2: 3.24544  Sterimol/B3: 4.80069
  Sterimol/B4: 5.50831  Sterimol/L: 15.6629 
 
 Surface and Volume Properties
  Accessible surface: 511.947  Positive charged surface: 233.338  Negative charged surface: 278.609  Volume: 296.125
  Hydrophobic surface: 360.045  Hydrophilic surface: 151.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.