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IBS-ZINC00502223

 MMsINC code: MMs01741767
Type: Neutral
Formula: C17H15N4S+
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C17H14N4S/c18-9-12-11-5-1-4-8-15(11)22-17(12)19-10-16-20-13-6-2-3-7-14(13)21-16/h2-3,6-7,10H,1,4-5,8H2,(H,20,21)/p+1/b19-10+

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Potential Energy
Epot(MMFF94)=44.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -4.9415  SlogP: 3.54452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520481  Sterimol/B1: 3.19373  Sterimol/B2: 3.50091  Sterimol/B3: 4.35615
  Sterimol/B4: 5.62658  Sterimol/L: 17.6534 
 
 Surface and Volume Properties
  Accessible surface: 563.414  Positive charged surface: 362.461  Negative charged surface: 200.953  Volume: 291.875
  Hydrophobic surface: 401.481  Hydrophilic surface: 161.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01741768
IBS-ZINC00502223