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ENAMINE-ZINC05214598

 MMsINC code: MMs01599864
Type: Neutral
Formula: C10H10BrN
SMILES:   BrC(Cc1cc(ccc1)C)C#N
InChI:   InChI=1/C10H10BrN/c1-8-3-2-4-9(5-8)6-10(11)7-12/h2-5,10H,6H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.101 g/mol  logS: -3.36473  SlogP: 3.24447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793128  Sterimol/B1: 2.39892  Sterimol/B2: 2.90447  Sterimol/B3: 3.59804
  Sterimol/B4: 5.88918  Sterimol/L: 12.1165 
 
 Surface and Volume Properties
  Accessible surface: 392.02  Positive charged surface: 179.604  Negative charged surface: 212.416  Volume: 190.125
  Hydrophobic surface: 246.701  Hydrophilic surface: 145.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.