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PUBCHEM-ZINC01575004

 MMsINC code: MMs02815041
Type: Neutral
Formula: C10H12N4S
SMILES:   S(CC=C(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H12N4S/c1-7(2)3-4-15-10-8-9(12-5-11-8)13-6-14-10/h3,5-6H,4H2,1-2H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=37.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -3.96163  SlogP: 2.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505025  Sterimol/B1: 2.15589  Sterimol/B2: 3.78083  Sterimol/B3: 4.21387
  Sterimol/B4: 4.9544  Sterimol/L: 14.1473 
 
 Surface and Volume Properties
  Accessible surface: 442.466  Positive charged surface: 316.685  Negative charged surface: 125.781  Volume: 209.125
  Hydrophobic surface: 280.487  Hydrophilic surface: 161.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.