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PUBCHEM-ZINC00029881

 MMsINC code: MMs02627347
Type: Neutral
Formula: C12H9BrN2O
SMILES:   Brc1cc(ccc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C12H9BrN2O/c13-10-5-3-4-9(8-10)12(16)15-11-6-1-2-7-14-11/h1-8H,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.121 g/mol  logS: -3.49838  SlogP: 3.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000467668  Sterimol/B1: 2.12614  Sterimol/B2: 2.22441  Sterimol/B3: 4.18464
  Sterimol/B4: 4.88115  Sterimol/L: 14.1725 
 
 Surface and Volume Properties
  Accessible surface: 448.105  Positive charged surface: 210.717  Negative charged surface: 237.388  Volume: 223.75
  Hydrophobic surface: 396.185  Hydrophilic surface: 51.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.