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IBS-ZINC02389575

 MMsINC code: MMs01848875
Type: Neutral
Formula: C17H20N7S+
SMILES:   S(C)c1nc(cc(n1)NNCC)C(C#N)c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C17H19N7S/c1-4-19-23-15-9-13(21-17(22-15)25-3)11(10-18)16-20-12-7-5-6-8-14(12)24(16)2/h5-9,11,19H,4H2,1-3H3,(H,21,22,23)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.462 g/mol  logS: -4.19045  SlogP: 2.45538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154203  Sterimol/B1: 2.42341  Sterimol/B2: 3.23909  Sterimol/B3: 7.25673
  Sterimol/B4: 7.93624  Sterimol/L: 15.8122 
 
 Surface and Volume Properties
  Accessible surface: 626.043  Positive charged surface: 391.698  Negative charged surface: 234.345  Volume: 343.5
  Hydrophobic surface: 386.123  Hydrophilic surface: 239.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01848876
IBS-ZINC02389575