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PUBCHEM-ZINC06504708

 MMsINC code: MMs03773761
Type: Neutral
Formula: C11H13N3S
SMILES:   S1C(Cc2ccccc2C)C(=NC1=N)N
InChI:   InChI=1/C11H13N3S/c1-7-4-2-3-5-8(7)6-9-10(12)14-11(13)15-9/h2-5,9H,6H2,1H3,(H3,12,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -4.05191  SlogP: 1.94486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730535  Sterimol/B1: 2.13669  Sterimol/B2: 2.74301  Sterimol/B3: 3.41987
  Sterimol/B4: 6.56447  Sterimol/L: 12.501 
 
 Surface and Volume Properties
  Accessible surface: 415.864  Positive charged surface: 235.119  Negative charged surface: 180.745  Volume: 210.625
  Hydrophobic surface: 234.496  Hydrophilic surface: 181.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.