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PUBCHEM-ZINC06014772

 MMsINC code: MMs03488955
Type: Neutral
Formula: C19H13Br2N3O
SMILES:   Brc1cc(Br)cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c1OCC=C
InChI:   InChI=1/C19H13Br2N3O/c1-2-7-25-18-12(9-14(20)10-15(18)21)8-13(11-22)19-23-16-5-3-4-6-17(16)24-19/h2-6,8-10H,1,7H2,(H,23,24)/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.141 g/mol  logS: -6.99803  SlogP: 5.71688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815673  Sterimol/B1: 2.88342  Sterimol/B2: 5.15721  Sterimol/B3: 5.50021
  Sterimol/B4: 7.01348  Sterimol/L: 15.9937 
 
 Surface and Volume Properties
  Accessible surface: 611.079  Positive charged surface: 252.538  Negative charged surface: 358.541  Volume: 355.625
  Hydrophobic surface: 453.933  Hydrophilic surface: 157.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.