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PUBCHEM-ZINC02530368

 MMsINC code: MMs02894385
Type: Neutral
Formula: C21H14BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)ccc2)c(OC(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H14BrClN2O3/c22-17-9-10-19(28-21(27)14-5-2-1-3-6-14)16(11-17)13-24-25-20(26)15-7-4-8-18(23)12-15/h1-13H,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=120.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.711 g/mol  logS: -7.47689  SlogP: 5.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600502  Sterimol/B1: 2.25394  Sterimol/B2: 3.57747  Sterimol/B3: 3.86691
  Sterimol/B4: 10.7439  Sterimol/L: 17.1651 
 
 Surface and Volume Properties
  Accessible surface: 652.722  Positive charged surface: 285.415  Negative charged surface: 367.307  Volume: 373.375
  Hydrophobic surface: 584.764  Hydrophilic surface: 67.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.