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PUBCHEM-ZINC05603451

 MMsINC code: MMs03321567
Type: Neutral
Formula: C9H12N4O3S
SMILES:   S=C1NC=2N(C)C(=O)N(C)C(=O)C=2N1COC
InChI:   InChI=1/C9H12N4O3S/c1-11-6-5(7(14)12(2)9(11)15)13(4-16-3)8(17)10-6/h4H2,1-3H3,(H,10,17)

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Potential Energy
Epot(MMFF94)=20.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.286 g/mol  logS: -1.97974  SlogP: -0.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962665  Sterimol/B1: 2.5281  Sterimol/B2: 3.19343  Sterimol/B3: 3.47017
  Sterimol/B4: 7.12596  Sterimol/L: 11.602 
 
 Surface and Volume Properties
  Accessible surface: 431.131  Positive charged surface: 320.344  Negative charged surface: 110.787  Volume: 218.875
  Hydrophobic surface: 250.769  Hydrophilic surface: 180.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.