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ASINEX-ZINC04719105

 MMsINC code: MMs00364980
Type: Neutral
Formula: C13H13N5S
SMILES:   s1c2nc3CCCCc3cc2c(N)c1/C(=N\C#N)/N
InChI:   InChI=1/C13H13N5S/c14-6-17-12(16)11-10(15)8-5-7-3-1-2-4-9(7)18-13(8)19-11/h5H,1-4,15H2,(H2,16,17)

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Potential Energy
Epot(MMFF94)=42.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -4.1345  SlogP: 1.94362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173351  Sterimol/B1: 2.85684  Sterimol/B2: 2.92012  Sterimol/B3: 2.97796
  Sterimol/B4: 5.25169  Sterimol/L: 16.1096 
 
 Surface and Volume Properties
  Accessible surface: 470.88  Positive charged surface: 290.524  Negative charged surface: 174.821  Volume: 248.25
  Hydrophobic surface: 267.712  Hydrophilic surface: 203.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.