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NCID-ZINC04748176

 MMsINC code: MMs02400206
Type: Neutral
Formula: C7H10N5S+
SMILES:   S(C)c1nc(NC)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C7H9N5S/c1-8-5-4-6(10-3-9-4)12-7(11-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-1.94157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.258 g/mol  logS: -3.17841  SlogP: 0.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221313  Sterimol/B1: 2.02747  Sterimol/B2: 2.37877  Sterimol/B3: 2.38051
  Sterimol/B4: 7.98873  Sterimol/L: 11.5836 
 
 Surface and Volume Properties
  Accessible surface: 395.156  Positive charged surface: 308.598  Negative charged surface: 86.5578  Volume: 177.75
  Hydrophobic surface: 190.566  Hydrophilic surface: 204.59
 
 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


MMs02400207
NCID-ZINC04748176