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CHEMSTAR-ZINC04132859

 MMsINC code: MMs01108379
Type: Neutral
Formula: C15H10Br3ClN2O2
SMILES:   Brc1c(\C=N\NC(=O)Cc2ccc(Cl)cc2)c(Br)cc(Br)c1O
InChI:   InChI=1/C15H10Br3ClN2O2/c16-11-6-12(17)15(23)14(18)10(11)7-20-21-13(22)5-8-1-3-9(19)4-2-8/h1-4,6-7,23H,5H2,(H,21,22)/b20-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.422 g/mol  logS: -7.24313  SlogP: 5.02587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389289  Sterimol/B1: 2.42936  Sterimol/B2: 4.7026  Sterimol/B3: 4.73404
  Sterimol/B4: 4.85141  Sterimol/L: 18.9108 
 
 Surface and Volume Properties
  Accessible surface: 621.527  Positive charged surface: 221.29  Negative charged surface: 400.237  Volume: 341
  Hydrophobic surface: 528.884  Hydrophilic surface: 92.643
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.