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PUBCHEM-ZINC02896186

 MMsINC code: MMs02955770
Type: Neutral
Formula: C14H9Br3N2O2
SMILES:   Brc1cc(Br)c(O)cc1\C=N\NC(=O)c1ccc(Br)cc1
InChI:   InChI=1/C14H9Br3N2O2/c15-10-3-1-8(2-4-10)14(21)19-18-7-9-5-13(20)12(17)6-11(9)16/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.95 g/mol  logS: -6.44737  SlogP: 4.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011348  Sterimol/B1: 2.1501  Sterimol/B2: 2.28657  Sterimol/B3: 3.31915
  Sterimol/B4: 5.23954  Sterimol/L: 19.3516 
 
 Surface and Volume Properties
  Accessible surface: 571.029  Positive charged surface: 202.24  Negative charged surface: 368.789  Volume: 311.625
  Hydrophobic surface: 471.405  Hydrophilic surface: 99.624
 
 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.