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ASINEX-ZINC00301659

 MMsINC code: MMs00113980
Type: Tautomer
Formula: C8H7BrN2
SMILES:   Brc1nc2c(n1C)cccc2
InChI:   InChI=1/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.062 g/mol  logS: -3.39072  SlogP: 2.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178472  Sterimol/B1: 2.17807  Sterimol/B2: 2.51297  Sterimol/B3: 2.80604
  Sterimol/B4: 5.39675  Sterimol/L: 10.721 
 
 Surface and Volume Properties
  Accessible surface: 352.64  Positive charged surface: 166.399  Negative charged surface: 186.241  Volume: 163.375
  Hydrophobic surface: 319.247  Hydrophilic surface: 33.393
 
 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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Parent related molecule:


MMs00113979
ASINEX-ZINC00301659