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PUBCHEM-ZINC05132090

 MMsINC code: MMs03207047
Type: Neutral
Formula: C10H14N4OS
SMILES:   S=C(N(C)C)N=N\C(\C)=C/1\N(O)C=CC=C\1
InChI:   InChI=1/C10H14N4OS/c1-8(11-12-10(16)13(2)3)9-6-4-5-7-14(9)15/h4-7,15H,1-3H3/b9-8-,12-11+

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Potential Energy
Epot(MMFF94)=84.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.315 g/mol  logS: -2.36624  SlogP: 2.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156302  Sterimol/B1: 1.98145  Sterimol/B2: 2.20411  Sterimol/B3: 2.96348
  Sterimol/B4: 6.81048  Sterimol/L: 14.3066 
 
 Surface and Volume Properties
  Accessible surface: 454.308  Positive charged surface: 304.228  Negative charged surface: 150.08  Volume: 226.375
  Hydrophobic surface: 361.337  Hydrophilic surface: 92.971
 
 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.