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PUBCHEM-ZINC01488513

 MMsINC code: MMs02812217
Type: Neutral
Formula: C16H13Br2N3O3
SMILES:   Brc1cc(Nc2ncnc3c2cc(OC)c(OC)c3)cc(Br)c1O
InChI:   InChI=1/C16H13Br2N3O3/c1-23-13-5-9-12(6-14(13)24-2)19-7-20-16(9)21-8-3-10(17)15(22)11(18)4-8/h3-7,22H,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.106 g/mol  logS: -5.98559  SlogP: 4.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237516  Sterimol/B1: 2.41043  Sterimol/B2: 3.18861  Sterimol/B3: 3.90497
  Sterimol/B4: 8.68488  Sterimol/L: 16.9493 
 
 Surface and Volume Properties
  Accessible surface: 596.654  Positive charged surface: 328.23  Negative charged surface: 263.017  Volume: 326.25
  Hydrophobic surface: 475.631  Hydrophilic surface: 121.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.