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PUBCHEM-ZINC05930712

 MMsINC code: MMs03449332
Type: Neutral
Formula: C19H16BrN5O
SMILES:   Brc1cc(C)c(Oc2nc(nc(N)c2)Nc2ccc(cc2)C#N)c(c1)C
InChI:   InChI=1/C19H16BrN5O/c1-11-7-14(20)8-12(2)18(11)26-17-9-16(22)24-19(25-17)23-15-5-3-13(10-21)4-6-15/h3-9H,1-2H3,(H3,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.275 g/mol  logS: -6.39817  SlogP: 4.84572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146369  Sterimol/B1: 2.1789  Sterimol/B2: 5.80494  Sterimol/B3: 5.95786
  Sterimol/B4: 7.29608  Sterimol/L: 17.7306 
 
 Surface and Volume Properties
  Accessible surface: 638.557  Positive charged surface: 336.085  Negative charged surface: 302.472  Volume: 347
  Hydrophobic surface: 456.762  Hydrophilic surface: 181.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.