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PUBCHEM-ZINC05117278

 MMsINC code: MMs03204860
Type: Neutral
Formula: C10H8N4S
SMILES:   s1cc(nc1)-c1[nH]c2cc(N)ccc2n1
InChI:   InChI=1/C10H8N4S/c11-6-1-2-7-8(3-6)14-10(13-7)9-4-15-5-12-9/h1-5H,11H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=34.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -3.04955  SlogP: 2.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57036e-07  Sterimol/B1: 2.18363  Sterimol/B2: 2.18637  Sterimol/B3: 3.17736
  Sterimol/B4: 4.73089  Sterimol/L: 14.007 
 
 Surface and Volume Properties
  Accessible surface: 404.247  Positive charged surface: 236.351  Negative charged surface: 167.895  Volume: 191.875
  Hydrophobic surface: 253.243  Hydrophilic surface: 151.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.