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ASINEX-ZINC00873778

 MMsINC code: MMs00202922
Type: Tautomer
Formula: C10H10BrN3
SMILES:   Brc1ccc(cc1)-c1n(C)c(nc1)N
InChI:   InChI=1/C10H10BrN3/c1-14-9(6-13-10(14)12)7-2-4-8(11)5-3-7/h2-6H,1H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.115 g/mol  logS: -3.6913  SlogP: 2.791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180507  Sterimol/B1: 2.11693  Sterimol/B2: 2.19723  Sterimol/B3: 2.62996
  Sterimol/B4: 5.94998  Sterimol/L: 13.6717 
 
 Surface and Volume Properties
  Accessible surface: 407.448  Positive charged surface: 222.783  Negative charged surface: 184.665  Volume: 202.625
  Hydrophobic surface: 309.379  Hydrophilic surface: 98.069
 
 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:


MMs00202921
ASINEX-ZINC00873778