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PUBCHEM-ZINC06091436

 MMsINC code: MMs03537441
Type: Neutral
Formula: C6H7N7S
SMILES:   s1c(cnc1N=C(N)N)/C(=N\C#N)/N
InChI:   InChI=1/C6H7N7S/c7-2-12-4(8)3-1-11-6(14-3)13-5(9)10/h1H,(H2,8,12)(H4,9,10,11,13)

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Potential Energy
Epot(MMFF94)=-13.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.237 g/mol  logS: -2.13945  SlogP: -0.765616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054255  Sterimol/B1: 2.39888  Sterimol/B2: 2.61322  Sterimol/B3: 3.60339
  Sterimol/B4: 4.81191  Sterimol/L: 14.4654 
 
 Surface and Volume Properties
  Accessible surface: 395.073  Positive charged surface: 237.969  Negative charged surface: 157.104  Volume: 173.875
  Hydrophobic surface: 80.3813  Hydrophilic surface: 314.6917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03537442
PUBCHEM-ZINC06091436