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PUBCHEM-ZINC05670593

 MMsINC code: MMs03341880
Type: Neutral
Formula: C14H10BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)ccc2O)c(O)cc1
InChI:   InChI=1/C14H10BrClN2O3/c15-9-1-3-12(19)8(5-9)7-17-18-14(21)11-6-10(16)2-4-13(11)20/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)=92.1354 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: 0.00221245  Sterimol/B1: 2.19064  Sterimol/B2: 2.29111  Sterimol/B3: 4.68073
  Sterimol/B4: 4.84734  Sterimol/L: 17.1499 
 
 Surface and Volume Properties
  Accessible surface: 549.07  Positive charged surface: 237.912  Negative charged surface: 311.158  Volume: 281.125
  Hydrophobic surface: 409.032  Hydrophilic surface: 140.038
 
 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.