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APOLLO-ZINC00251883

 MMsINC code: MMs00048591
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1ccc(cc1)C(=O)CC#N
InChI:   InChI=1/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.057 g/mol  logS: -3.03947  SlogP: 2.54548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141672  Sterimol/B1: 2.37313  Sterimol/B2: 2.37597  Sterimol/B3: 2.51058
  Sterimol/B4: 5.14757  Sterimol/L: 13.5353 
 
 Surface and Volume Properties
  Accessible surface: 374.265  Positive charged surface: 149.469  Negative charged surface: 224.797  Volume: 173.75
  Hydrophobic surface: 260.803  Hydrophilic surface: 113.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.