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PUBCHEM-ZINC02801269

 MMsINC code: MMs02930554
Type: Neutral
Formula: C8H12N4S
SMILES:   S=C(Nc1[nH]nc(c1)C)NCC=C
InChI:   InChI=1/C8H12N4S/c1-3-4-9-8(13)10-7-5-6(2)11-12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=65.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.278 g/mol  logS: -2.20175  SlogP: 1.19052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252927  Sterimol/B1: 2.38511  Sterimol/B2: 2.53144  Sterimol/B3: 3.34457
  Sterimol/B4: 5.35963  Sterimol/L: 14.5788 
 
 Surface and Volume Properties
  Accessible surface: 417.292  Positive charged surface: 246.837  Negative charged surface: 170.454  Volume: 189.25
  Hydrophobic surface: 209.372  Hydrophilic surface: 207.92
 
 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.