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PUBCHEM-ZINC06886127

 MMsINC code: MMs03890529
Type: Neutral
Formula: C9H7BrN2
SMILES:   Brc1c2c(cccc2)cnc1N
InChI:   InChI=1/C9H7BrN2/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.073 g/mol  logS: -3.12715  SlogP: 2.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.47478e-07  Sterimol/B1: 2.16495  Sterimol/B2: 2.16705  Sterimol/B3: 4.14973
  Sterimol/B4: 5.01535  Sterimol/L: 10.8123 
 
 Surface and Volume Properties
  Accessible surface: 352.915  Positive charged surface: 172.769  Negative charged surface: 169.075  Volume: 172.375
  Hydrophobic surface: 276.302  Hydrophilic surface: 76.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.