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NCID-ZINC04365793

 MMsINC code: MMs02384134
Type: Neutral
Formula: C6H8N5S+
SMILES:   S(C)c1nc(N)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-6.09703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.231 g/mol  logS: -3.10283  SlogP: 0.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125919  Sterimol/B1: 2.37951  Sterimol/B2: 2.37973  Sterimol/B3: 4.236
  Sterimol/B4: 4.77541  Sterimol/L: 11.1599 
 
 Surface and Volume Properties
  Accessible surface: 362.317  Positive charged surface: 259.884  Negative charged surface: 102.433  Volume: 161.75
  Hydrophobic surface: 104.307  Hydrophilic surface: 258.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02384135
NCID-ZINC04365793