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PUBCHEM-ZINC06091436

 MMsINC code: MMs03537442
Type: Ionized
Formula: C6H8N7S+
SMILES:   s1c(cnc1NC(=[NH2+])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)/p+1

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Potential Energy
Epot(MMFF94)=-84.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.245 g/mol  logS: -2.11506  SlogP: -2.18482  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.74166e-08  Sterimol/B1: 2.18438  Sterimol/B2: 2.18562  Sterimol/B3: 2.48796
  Sterimol/B4: 4.73228  Sterimol/L: 14.6982 
 
 Surface and Volume Properties
  Accessible surface: 396.312  Positive charged surface: 264.28  Negative charged surface: 132.033  Volume: 180
  Hydrophobic surface: 81.6742  Hydrophilic surface: 314.6378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03537441
PUBCHEM-ZINC06091436