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PUBCHEM-ZINC06072593

 MMsINC code: MMs03525438
Type: Neutral
Formula: C12H15N4OS+
SMILES:   S1C(Cc2ccccc2C)C(=O)N=C1NC(=[NH2+])N
InChI:   InChI=1/C12H14N4OS/c1-7-4-2-3-5-8(7)6-9-10(17)15-12(18-9)16-11(13)14/h2-5,9H,6H2,1H3,(H4,13,14,15,16,17)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-72.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.345 g/mol  logS: -4.25605  SlogP: -0.80111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396214  Sterimol/B1: 2.28916  Sterimol/B2: 2.61563  Sterimol/B3: 3.76087
  Sterimol/B4: 6.77902  Sterimol/L: 14.9865 
 
 Surface and Volume Properties
  Accessible surface: 480.455  Positive charged surface: 297.601  Negative charged surface: 182.854  Volume: 246
  Hydrophobic surface: 241.049  Hydrophilic surface: 239.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.