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ASINEX-ZINC01372432

 MMsINC code: MMs00250688
Type: Neutral
Formula: C15H16BrN4+
SMILES:   Brc1ccc(cc1)Cn1c2nc(C)c(N)cc2[nH+]c1C
InChI:   InChI=1/C15H15BrN4/c1-9-13(17)7-14-15(18-9)20(10(2)19-14)8-11-3-5-12(16)6-4-11/h3-7H,8,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.225 g/mol  logS: -4.53797  SlogP: 3.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114302  Sterimol/B1: 2.81377  Sterimol/B2: 2.84058  Sterimol/B3: 5.20729
  Sterimol/B4: 7.41129  Sterimol/L: 14.3146 
 
 Surface and Volume Properties
  Accessible surface: 523.823  Positive charged surface: 306.053  Negative charged surface: 217.771  Volume: 287.875
  Hydrophobic surface: 413.408  Hydrophilic surface: 110.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00250689
ASINEX-ZINC01372432