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CHEMSTAR-ZINC04132388

 MMsINC code: MMs01108275
Type: Neutral
Formula: C14H10BrClN2O3
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)c2ccccc2O)c1O
InChI:   InChI=1/C14H10BrClN2O3/c15-11-6-9(16)5-8(13(11)20)7-17-18-14(21)10-3-1-2-4-12(10)19/h1-7,19-20H,(H,18,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.602 g/mol  logS: -4.63893  SlogP: 3.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00224015  Sterimol/B1: 2.11131  Sterimol/B2: 2.40212  Sterimol/B3: 2.67281
  Sterimol/B4: 6.86664  Sterimol/L: 16.9086 
 
 Surface and Volume Properties
  Accessible surface: 545.638  Positive charged surface: 238.33  Negative charged surface: 307.308  Volume: 280.25
  Hydrophobic surface: 414.469  Hydrophilic surface: 131.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.