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NCID-ZINC01692282

 MMsINC code: MMs02324060
Type: Neutral
Formula: C9H11N4S+
SMILES:   S(CC(C)=C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C9H10N4S/c1-6(2)3-14-9-7-8(11-4-10-7)12-5-13-9/h4-5H,1,3H2,2H3,(H,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=7.97972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.281 g/mol  logS: -3.29339  SlogP: 1.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677113  Sterimol/B1: 2.3094  Sterimol/B2: 3.20741  Sterimol/B3: 4.75124
  Sterimol/B4: 5.60557  Sterimol/L: 13.0412 
 
 Surface and Volume Properties
  Accessible surface: 419.966  Positive charged surface: 304.303  Negative charged surface: 115.662  Volume: 198.75
  Hydrophobic surface: 179.176  Hydrophilic surface: 240.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02324061
NCID-ZINC01692282