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CHEMBRIDGE-ZINC01109408

 MMsINC code: MMs00661276
Type: Neutral
Formula: C18H18FN6S+
SMILES:   S=C(Nc1ccc(F)cc1)NC(=[NH2+])Nc1nc(c2cc(ccc2n1)C)C
InChI:   InChI=1/C18H17FN6S/c1-10-3-8-15-14(9-10)11(2)21-17(23-15)24-16(20)25-18(26)22-13-6-4-12(19)5-7-13/h3-9H,1-2H3,(H4,20,21,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.448 g/mol  logS: -7.32548  SlogP: 1.89934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836229  Sterimol/B1: 2.62165  Sterimol/B2: 2.84446  Sterimol/B3: 3.37534
  Sterimol/B4: 6.54457  Sterimol/L: 21.0157 
 
 Surface and Volume Properties
  Accessible surface: 634.367  Positive charged surface: 358.952  Negative charged surface: 270.283  Volume: 339
  Hydrophobic surface: 455.577  Hydrophilic surface: 178.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00661277
CHEMBRIDGE-ZINC01109408