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PUBCHEM-ZINC01090823

 MMsINC code: MMs02767725
Type: Neutral
Formula: C15H10BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C#N)c(O)cc1
InChI:   InChI=1/C15H10BrN3O2/c16-13-5-6-14(20)12(7-13)9-18-19-15(21)11-3-1-10(8-17)2-4-11/h1-7,9,20H,(H,19,21)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.168 g/mol  logS: -4.61752  SlogP: 2.79028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00113474  Sterimol/B1: 2.13902  Sterimol/B2: 2.22624  Sterimol/B3: 2.8701
  Sterimol/B4: 5.59633  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 542.971  Positive charged surface: 246.061  Negative charged surface: 296.91  Volume: 277
  Hydrophobic surface: 364.045  Hydrophilic surface: 178.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.