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NCID-ZINC05202778

 MMsINC code: MMs02448310
Type: Neutral
Formula: C8H8BrNO
SMILES:   BrC\C(=N/O)\c1ccccc1
InChI:   InChI=1/C8H8BrNO/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H,6H2/b10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.062 g/mol  logS: -2.59854  SlogP: 2.2598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666349  Sterimol/B1: 2.54602  Sterimol/B2: 2.83377  Sterimol/B3: 3.50831
  Sterimol/B4: 4.53853  Sterimol/L: 11.7018 
 
 Surface and Volume Properties
  Accessible surface: 366.881  Positive charged surface: 170.785  Negative charged surface: 196.096  Volume: 166.625
  Hydrophobic surface: 210.811  Hydrophilic surface: 156.07
 
 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.