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PUBCHEM-ZINC00624999

 MMsINC code: MMs02715025
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1cc(C(=O)Nc2[nH]c3c(n2)cccc3)c(OCC)cc1
InChI:   InChI=1/C16H14BrN3O2/c1-2-22-14-8-7-10(17)9-11(14)15(21)20-16-18-12-5-3-4-6-13(12)19-16/h3-9H,2H2,1H3,(H2,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -5.84429  SlogP: 3.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558962  Sterimol/B1: 2.11973  Sterimol/B2: 2.37788  Sterimol/B3: 2.37805
  Sterimol/B4: 10.4222  Sterimol/L: 15.7817 
 
 Surface and Volume Properties
  Accessible surface: 570.909  Positive charged surface: 297.744  Negative charged surface: 273.164  Volume: 295.125
  Hydrophobic surface: 458.169  Hydrophilic surface: 112.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.