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CHEMSTAR-ZINC00484867

 MMsINC code: MMs01075343
Type: Neutral
Formula: C15H11BrN2O2
SMILES:   Brc1cc2NC(=O)/C(=N\c3ccc(O)cc3)/c2cc1C
InChI:   InChI=1/C15H11BrN2O2/c1-8-6-11-13(7-12(8)16)18-15(20)14(11)17-9-2-4-10(19)5-3-9/h2-7,19H,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.169 g/mol  logS: -4.84826  SlogP: 3.53602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275374  Sterimol/B1: 2.23609  Sterimol/B2: 2.51381  Sterimol/B3: 3.09995
  Sterimol/B4: 6.25815  Sterimol/L: 16.25 
 
 Surface and Volume Properties
  Accessible surface: 503.552  Positive charged surface: 255.313  Negative charged surface: 248.239  Volume: 260.75
  Hydrophobic surface: 377.474  Hydrophilic surface: 126.078
 
 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.