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NCID-ZINC01726584

 MMsINC code: MMs02350297
Type: Neutral
Formula: C10H14N5S+
SMILES:   S=C1N=C(N)c2[nH+]cn(c2N1)C1CCCC1
InChI:   InChI=1/C10H13N5S/c11-8-7-9(14-10(16)13-8)15(5-12-7)6-3-1-2-4-6/h5-6H,1-4H2,(H3,11,13,14,16)/p+1

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Potential Energy
Epot(MMFF94)=2.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.323 g/mol  logS: -3.26756  SlogP: 0.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878054  Sterimol/B1: 2.51609  Sterimol/B2: 3.24121  Sterimol/B3: 3.45166
  Sterimol/B4: 7.4728  Sterimol/L: 12.4764 
 
 Surface and Volume Properties
  Accessible surface: 431.945  Positive charged surface: 293.494  Negative charged surface: 138.45  Volume: 216.375
  Hydrophobic surface: 190.367  Hydrophilic surface: 241.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02350298
NCID-ZINC01726584