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APOLLO-ZINC00157757

 MMsINC code: MMs00044587
Type: Tautomer
Formula: C9H7BrN2
SMILES:   Brc1nc(N)cc2c1cccc2
InChI:   InChI=1/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.073 g/mol  logS: -3.43841  SlogP: 2.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39561e-07  Sterimol/B1: 2.16329  Sterimol/B2: 2.16871  Sterimol/B3: 2.93525
  Sterimol/B4: 6.90881  Sterimol/L: 10.8136 
 
 Surface and Volume Properties
  Accessible surface: 360.831  Positive charged surface: 154.549  Negative charged surface: 195.211  Volume: 173
  Hydrophobic surface: 270.667  Hydrophilic surface: 90.164
 
 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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Parent related molecule:


MMs00044586
APOLLO-ZINC00157757