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PUBCHEM-ZINC02074873

 MMsINC code: MMs02869780
Type: Neutral
Formula: C23H13BrN4O
SMILES:   Brc1cc2C=C(/C(/Oc2cc1)=N\c1cc(ccc1)C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H13BrN4O/c24-16-8-9-21-15(11-16)12-18(22-27-19-6-1-2-7-20(19)28-22)23(29-21)26-17-5-3-4-14(10-17)13-25/h1-12H,(H,27,28)/b26-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.288 g/mol  logS: -8.15996  SlogP: 5.86028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108674  Sterimol/B1: 2.23543  Sterimol/B2: 4.15523  Sterimol/B3: 4.80129
  Sterimol/B4: 6.83174  Sterimol/L: 16.5112 
 
 Surface and Volume Properties
  Accessible surface: 608.149  Positive charged surface: 290.195  Negative charged surface: 317.954  Volume: 367.875
  Hydrophobic surface: 486.817  Hydrophilic surface: 121.332
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.