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CHEMBLOCK-ZINC01430145

 MMsINC code: MMs00523301
Type: Neutral
Formula: C18H15FN7+
SMILES:   Fc1cc(ccc1)-c1n[nH]cc1C1n2c3c([nH+]c2N=C(N1)N)cccc3
InChI:   InChI=1/C18H14FN7/c19-11-5-3-4-10(8-11)15-12(9-21-25-15)16-23-17(20)24-18-22-13-6-1-2-7-14(13)26(16)18/h1-9,16H,(H,21,25)(H3,20,22,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.365 g/mol  logS: -5.44368  SlogP: 2.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191817  Sterimol/B1: 2.99048  Sterimol/B2: 3.8644  Sterimol/B3: 5.8373
  Sterimol/B4: 8.80768  Sterimol/L: 14.8408 
 
 Surface and Volume Properties
  Accessible surface: 561.738  Positive charged surface: 339.908  Negative charged surface: 221.83  Volume: 314.625
  Hydrophobic surface: 333.554  Hydrophilic surface: 228.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00523302
CHEMBLOCK-ZINC01430145