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ASINEX-ZINC00262394

 MMsINC code: MMs00102183
Type: Neutral
Formula: C13H9BrN2
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.133 g/mol  logS: -5.58063  SlogP: 3.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.24532e-07  Sterimol/B1: 2.1648  Sterimol/B2: 2.1672  Sterimol/B3: 4.17115
  Sterimol/B4: 4.64313  Sterimol/L: 13.7144 
 
 Surface and Volume Properties
  Accessible surface: 450.302  Positive charged surface: 194.049  Negative charged surface: 256.253  Volume: 224.25
  Hydrophobic surface: 414.559  Hydrophilic surface: 35.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00102184
ASINEX-ZINC00262394