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PUBCHEM-ZINC05834798

 MMsINC code: MMs03407430
Type: Neutral
Formula: C14H19N5S
SMILES:   S(CC(C)C)C1CC(n2c3ncnc(N)c3nc2)C=C1
InChI:   InChI=1/C14H19N5S/c1-9(2)6-20-11-4-3-10(5-11)19-8-18-12-13(15)16-7-17-14(12)19/h3-4,7-11H,5-6H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=45.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.407 g/mol  logS: -3.97715  SlogP: 2.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370737  Sterimol/B1: 3.35942  Sterimol/B2: 3.78967  Sterimol/B3: 3.84467
  Sterimol/B4: 4.27229  Sterimol/L: 17.4687 
 
 Surface and Volume Properties
  Accessible surface: 542.208  Positive charged surface: 397.119  Negative charged surface: 145.089  Volume: 280
  Hydrophobic surface: 291.962  Hydrophilic surface: 250.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.