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NCID-ZINC04964046

 MMsINC code: MMs02420713
Type: Neutral
Formula: C5H6N6S
SMILES:   S(C)c1nc(N)c2n[nH]nc2n1
InChI:   InChI=1/C5H6N6S/c1-12-5-7-3(6)2-4(8-5)10-11-9-2/h1H3,(H3,6,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=24.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.211 g/mol  logS: -2.4793  SlogP: 0.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144668  Sterimol/B1: 2.37443  Sterimol/B2: 2.37557  Sterimol/B3: 4.29056
  Sterimol/B4: 4.41012  Sterimol/L: 10.7039 
 
 Surface and Volume Properties
  Accessible surface: 347.93  Positive charged surface: 205.016  Negative charged surface: 142.914  Volume: 147.5
  Hydrophobic surface: 81.9174  Hydrophilic surface: 266.0126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.