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ASINEX-ZINC04905034

 MMsINC code: MMs00400693
Type: Neutral
Formula: C13H9IN4S
SMILES:   Ic1cc(ccc1)C1C(C#N)C(SC(N)=C1C#N)=N
InChI:   InChI=1/C13H9IN4S/c14-8-3-1-2-7(4-8)11-9(5-15)12(17)19-13(18)10(11)6-16/h1-4,9,11,17H,18H2/b17-12-/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=58.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.213 g/mol  logS: -4.25857  SlogP: 2.93254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207285  Sterimol/B1: 3.63511  Sterimol/B2: 3.89992  Sterimol/B3: 5.37444
  Sterimol/B4: 5.47501  Sterimol/L: 12.8873 
 
 Surface and Volume Properties
  Accessible surface: 484.774  Positive charged surface: 186.883  Negative charged surface: 297.892  Volume: 263.25
  Hydrophobic surface: 230.306  Hydrophilic surface: 254.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00400694
ASINEX-ZINC04905034