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NCID-ZINC01587527

 MMsINC code: MMs02243331
Type: Tautomer
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)=96.4395 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: 0.039912  Sterimol/B1: 2.35118  Sterimol/B2: 3.69829  Sterimol/B3: 4.10014
  Sterimol/B4: 4.92688  Sterimol/L: 11.7639 
 
 Surface and Volume Properties
  Accessible surface: 392.634  Positive charged surface: 216.659  Negative charged surface: 175.976  Volume: 180.375
  Hydrophobic surface: 196.604  Hydrophilic surface: 196.03
 
 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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Parent related molecule:


MMs02243330
NCID-ZINC01587527