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ASINEX-ZINC00235551

 MMsINC code: MMs00095609
Type: Neutral
Formula: C13H12BrN4+
SMILES:   Brc1cc(N)cc2[nH]c([nH+]c12)-c1ccc(N)cc1
InChI:   InChI=1/C13H11BrN4/c14-10-5-9(16)6-11-12(10)18-13(17-11)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.171 g/mol  logS: -4.998  SlogP: 2.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113098  Sterimol/B1: 2.45611  Sterimol/B2: 2.57535  Sterimol/B3: 2.93732
  Sterimol/B4: 6.80427  Sterimol/L: 15.5104 
 
 Surface and Volume Properties
  Accessible surface: 486.52  Positive charged surface: 279.414  Negative charged surface: 207.106  Volume: 249.375
  Hydrophobic surface: 307.172  Hydrophilic surface: 179.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00095610
ASINEX-ZINC00235551