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NCID-ZINC01850238

 MMsINC code: MMs02371612
Type: Neutral
Formula: C10H8BrN
SMILES:   BrC/C(=C/c1ccccc1)/C#N
InChI:   InChI=1/C10H8BrN/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H,7H2/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.085 g/mol  logS: -3.34475  SlogP: 2.98848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552411  Sterimol/B1: 3.27941  Sterimol/B2: 3.74847  Sterimol/B3: 3.93922
  Sterimol/B4: 4.2114  Sterimol/L: 11.8307 
 
 Surface and Volume Properties
  Accessible surface: 386.447  Positive charged surface: 165.11  Negative charged surface: 221.336  Volume: 183.75
  Hydrophobic surface: 233.322  Hydrophilic surface: 153.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.