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NCID-ZINC01587527

 MMsINC code: MMs02243330
Type: Neutral
Formula: C8H10N4S
SMILES:   S=C(NN)N\N=C\c1ccccc1
InChI:   InChI=1/C8H10N4S/c9-11-8(13)12-10-6-7-4-2-1-3-5-7/h1-6H,9H2,(H2,11,12,13)/b10-6+

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Potential Energy
Epot(MMFF94)=70.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -2.55089  SlogP: 0.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00288741  Sterimol/B1: 2.30753  Sterimol/B2: 2.35847  Sterimol/B3: 3.3034
  Sterimol/B4: 4.59817  Sterimol/L: 13.5195 
 
 Surface and Volume Properties
  Accessible surface: 394.306  Positive charged surface: 214.838  Negative charged surface: 179.468  Volume: 180.75
  Hydrophobic surface: 196.736  Hydrophilic surface: 197.57
 
 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


MMs02243331
NCID-ZINC01587527