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CHEMBLOCK-ZINC00054454

 MMsINC code: MMs00490748
Type: Neutral
Formula: C7H10N6S
SMILES:   S=C1NN=C(n2nc(cc2C)C)N1N
InChI:   InChI=1/C7H10N6S/c1-4-3-5(2)13(11-4)6-9-10-7(14)12(6)8/h3H,8H2,1-2H3,(H,10,14)

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Potential Energy
Epot(MMFF94)=94.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.265 g/mol  logS: -2.18762  SlogP: -0.31716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234704  Sterimol/B1: 2.51583  Sterimol/B2: 2.61552  Sterimol/B3: 2.7431
  Sterimol/B4: 6.29693  Sterimol/L: 12.7869 
 
 Surface and Volume Properties
  Accessible surface: 403.516  Positive charged surface: 226.815  Negative charged surface: 176.7  Volume: 186.625
  Hydrophobic surface: 199.363  Hydrophilic surface: 204.153
 
 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.