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NCID-ZINC01654175

 MMsINC code: MMs02293008
Type: Neutral
Formula: C7H6N4S2
SMILES:   S=C1NC=Nc2[nH]cc(c12)C(=S)N
InChI:   InChI=1/C7H6N4S2/c8-5(12)3-1-9-6-4(3)7(13)11-2-10-6/h1-2H,(H2,8,12)(H2,9,10,11,13)

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Potential Energy
Epot(MMFF94)=26.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -3.401  SlogP: 0.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806049  Sterimol/B1: 2.63584  Sterimol/B2: 3.01664  Sterimol/B3: 4.16138
  Sterimol/B4: 6.85275  Sterimol/L: 10.7727 
 
 Surface and Volume Properties
  Accessible surface: 369.71  Positive charged surface: 185.797  Negative charged surface: 183.913  Volume: 173.25
  Hydrophobic surface: 64.1459  Hydrophilic surface: 305.5641
 
 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.