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PUBCHEM-ZINC06520559

 MMsINC code: MMs03779007
Type: Neutral
Formula: C9H14N6S
SMILES:   S(C)c1nc(C)c(cn1)/C(=N\N=C(N)N)/C
InChI:   InChI=1/C9H14N6S/c1-5-7(4-12-9(13-5)16-3)6(2)14-15-8(10)11/h4H,1-3H3,(H4,10,11,15)/b14-6+

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Potential Energy
Epot(MMFF94)=21.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.319 g/mol  logS: -3.06377  SlogP: 0.50432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136568  Sterimol/B1: 2.10878  Sterimol/B2: 2.4388  Sterimol/B3: 2.63847
  Sterimol/B4: 6.3714  Sterimol/L: 15.701 
 
 Surface and Volume Properties
  Accessible surface: 457.822  Positive charged surface: 313.357  Negative charged surface: 144.465  Volume: 222.625
  Hydrophobic surface: 247.996  Hydrophilic surface: 209.826
 
 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.