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PUBCHEM-ZINC06456714

 MMsINC code: MMs03743118
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1\C(=C\c2ccncc2)\C(=O)N=C1N
InChI:   InChI=1/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-1-3-11-4-2-6/h1-5H,(H2,10,12,13)/b7-5+

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Potential Energy
Epot(MMFF94)=37.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.03328  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329795  Sterimol/B1: 2.18598  Sterimol/B2: 3.1754  Sterimol/B3: 3.22584
  Sterimol/B4: 4.64011  Sterimol/L: 12.8677 
 
 Surface and Volume Properties
  Accessible surface: 384.545  Positive charged surface: 239.193  Negative charged surface: 145.351  Volume: 178.25
  Hydrophobic surface: 191.796  Hydrophilic surface: 192.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.