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ASINEX-ZINC04385815

 MMsINC code: MMs00330460
Type: Neutral
Formula: C15H14FN5+2
SMILES:   Fc1cc(ccc1)C1[NH+]=C(Nc2[nH+]c3c(n12)cccc3)N
InChI:   InChI=1/C15H12FN5/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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-107.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.31 g/mol  logS: -4.58807  SlogP: 0.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189825  Sterimol/B1: 3.40488  Sterimol/B2: 3.5605  Sterimol/B3: 4.36886
  Sterimol/B4: 7.6741  Sterimol/L: 11.5797 
 
 Surface and Volume Properties
  Accessible surface: 485.286  Positive charged surface: 313.106  Negative charged surface: 172.18  Volume: 258.5
  Hydrophobic surface: 324.61  Hydrophilic surface: 160.676
 
 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


MMs00330461
ASINEX-ZINC04385815