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PUBCHEM-ZINC05571582

 MMsINC code: MMs03310304
Type: Neutral
Formula: C9H10N4OS
SMILES:   S\1c2c(N(C)/C/1=N\NC(=O)N)cccc2
InChI:   InChI=1/C9H10N4OS/c1-13-6-4-2-3-5-7(6)15-9(13)12-11-8(10)14/h2-5H,1H3,(H3,10,11,14)/b12-9+

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Potential Energy
Epot(MMFF94)=57.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.272 g/mol  logS: -2.43794  SlogP: 1.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772686  Sterimol/B1: 2.23325  Sterimol/B2: 2.31442  Sterimol/B3: 2.41997
  Sterimol/B4: 6.01207  Sterimol/L: 13.7072 
 
 Surface and Volume Properties
  Accessible surface: 407.488  Positive charged surface: 230.441  Negative charged surface: 177.047  Volume: 192.875
  Hydrophobic surface: 218.074  Hydrophilic surface: 189.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.