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PUBCHEM-ZINC06104937

 MMsINC code: MMs03544049
Type: Neutral
Formula: C11H13N4OS+
SMILES:   S1C(Cc2ccccc2)C(=O)N=C1NC(=[NH2+])N
InChI:   InChI=1/C11H12N4OS/c12-10(13)15-11-14-9(16)8(17-11)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,12,13,14,15,16)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-77.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.318 g/mol  logS: -3.78213  SlogP: -1.10953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584745  Sterimol/B1: 2.77556  Sterimol/B2: 3.04864  Sterimol/B3: 3.80178
  Sterimol/B4: 5.95601  Sterimol/L: 14.8224 
 
 Surface and Volume Properties
  Accessible surface: 469.341  Positive charged surface: 287.888  Negative charged surface: 181.453  Volume: 228.25
  Hydrophobic surface: 225.604  Hydrophilic surface: 243.737
 
 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.