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PUBCHEM-ZINC01578345

 MMsINC code: MMs02815125
Type: Neutral
Formula: C10H7N3OS
SMILES:   s1cc([n+]([O-])c1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H7N3OS/c14-13-6-15-5-9(13)10-11-7-3-1-2-4-8(7)12-10/h1-6H,(H,11,12)

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Potential Energy
Epot(MMFF94)=35.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.252 g/mol  logS: -3.66196  SlogP: 1.9248  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.55494e-07  Sterimol/B1: 2.18414  Sterimol/B2: 2.18586  Sterimol/B3: 3.20695
  Sterimol/B4: 4.71001  Sterimol/L: 12.9274 
 
 Surface and Volume Properties
  Accessible surface: 400.432  Positive charged surface: 162.004  Negative charged surface: 238.428  Volume: 188.25
  Hydrophobic surface: 308.559  Hydrophilic surface: 91.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.