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CHEMBRIDGE-ZINC00213885

 MMsINC code: MMs00596180
Type: Neutral
Formula: C15H16FN6+
SMILES:   Fc1ccc(N2CCN(CC2)c2ncnc3[nH+]c[nH]c23)cc1
InChI:   InChI=1/C15H15FN6/c16-11-1-3-12(4-2-11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.333 g/mol  logS: -3.85179  SlogP: 1.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515195  Sterimol/B1: 2.47645  Sterimol/B2: 3.3898  Sterimol/B3: 3.84474
  Sterimol/B4: 5.73683  Sterimol/L: 16.3813 
 
 Surface and Volume Properties
  Accessible surface: 517.253  Positive charged surface: 390.827  Negative charged surface: 126.427  Volume: 276.375
  Hydrophobic surface: 333.567  Hydrophilic surface: 183.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00596181
CHEMBRIDGE-ZINC00213885