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ENAMINE-ZINC04149140

 MMsINC code: MMs01531829
Type: Neutral
Formula: C15H14BrN5+2
SMILES:   Brc1cc(ccc1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N
InChI:   InChI=1/C15H12BrN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-105.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.216 g/mol  logS: -5.38348  SlogP: 0.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188037  Sterimol/B1: 3.50691  Sterimol/B2: 3.81086  Sterimol/B3: 4.42793
  Sterimol/B4: 8.07046  Sterimol/L: 12.6692 
 
 Surface and Volume Properties
  Accessible surface: 515.918  Positive charged surface: 297.199  Negative charged surface: 218.719  Volume: 285.125
  Hydrophobic surface: 355.306  Hydrophilic surface: 160.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 1
 
 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


MMs01531830
ENAMINE-ZINC04149140