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PUBCHEM-ZINC05377353

 MMsINC code: MMs03250751
Type: Neutral
Formula: C11H12N4S
SMILES:   S=C(Nc1[nH]c2c(n1)cccc2)NCC=C
InChI:   InChI=1/C11H12N4S/c1-2-7-12-11(16)15-10-13-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2,(H3,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=39.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -4.1625  SlogP: 2.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114703  Sterimol/B1: 2.23274  Sterimol/B2: 3.15325  Sterimol/B3: 3.83366
  Sterimol/B4: 4.07029  Sterimol/L: 16.4142 
 
 Surface and Volume Properties
  Accessible surface: 461.498  Positive charged surface: 272.625  Negative charged surface: 188.873  Volume: 220.75
  Hydrophobic surface: 259.005  Hydrophilic surface: 202.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.