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NCID-ZINC04974462

 MMsINC code: MMs02422479
Type: Neutral
Formula: C6H8N7S+
SMILES:   S=C(NNc1ncnc2[nH+]c[nH]c12)N
InChI:   InChI=1/C6H7N7S/c7-6(14)13-12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H3,7,13,14)(H2,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=10.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.245 g/mol  logS: -2.4589  SlogP: -1.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491735  Sterimol/B1: 2.33897  Sterimol/B2: 2.59997  Sterimol/B3: 2.79565
  Sterimol/B4: 6.45729  Sterimol/L: 12.8966 
 
 Surface and Volume Properties
  Accessible surface: 395.417  Positive charged surface: 274.206  Negative charged surface: 121.211  Volume: 176.375
  Hydrophobic surface: 45.8397  Hydrophilic surface: 349.5773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02422480
NCID-ZINC04974462