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IFLAB-ZINC01912301

 MMsINC code: MMs01987940
Type: Neutral
Formula: C18H16BrN3O2
SMILES:   Brc1cc2c(ncnc2Nc2cc(OC(=O)CCC)ccc2)cc1
InChI:   InChI=1/C18H16BrN3O2/c1-2-4-17(23)24-14-6-3-5-13(10-14)22-18-15-9-12(19)7-8-16(15)20-11-21-18/h3,5-11H,2,4H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.249 g/mol  logS: -6.2269  SlogP: 4.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747783  Sterimol/B1: 2.42067  Sterimol/B2: 4.25975  Sterimol/B3: 5.04416
  Sterimol/B4: 8.49044  Sterimol/L: 17.3027 
 
 Surface and Volume Properties
  Accessible surface: 619.71  Positive charged surface: 339.696  Negative charged surface: 275.165  Volume: 324.75
  Hydrophobic surface: 487.039  Hydrophilic surface: 132.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.