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NCID-ZINC01641361

 MMsINC code: MMs02283339
Type: Neutral
Formula: C8H11N3S
SMILES:   S(C)c1nc(nc2c1CCC2)N
InChI:   InChI=1/C8H11N3S/c1-12-7-5-3-2-4-6(5)10-8(9)11-7/h2-4H2,1H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-11.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -2.51661  SlogP: 1.26934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495529  Sterimol/B1: 2.63909  Sterimol/B2: 2.6409  Sterimol/B3: 2.82266
  Sterimol/B4: 6.75373  Sterimol/L: 10.7025 
 
 Surface and Volume Properties
  Accessible surface: 375.663  Positive charged surface: 257.239  Negative charged surface: 118.424  Volume: 171.25
  Hydrophobic surface: 234.59  Hydrophilic surface: 141.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.