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ASINEX-ZINC00873778

 MMsINC code: MMs00202921
Type: Neutral
Formula: C10H11BrN3+
SMILES:   Brc1ccc(cc1)-c1n(C)c([nH+]c1)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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.25066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.123 g/mol  logS: -3.66691  SlogP: 2.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827784  Sterimol/B1: 2.14675  Sterimol/B2: 2.18309  Sterimol/B3: 3.62504
  Sterimol/B4: 5.86889  Sterimol/L: 13.7751 
 
 Surface and Volume Properties
  Accessible surface: 424.042  Positive charged surface: 264.476  Negative charged surface: 159.566  Volume: 208.25
  Hydrophobic surface: 280.607  Hydrophilic surface: 143.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00202922
ASINEX-ZINC00873778