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NCID-ZINC01671308

 MMsINC code: MMs02307309
Type: Neutral
Formula: C10H15N4S+
SMILES:   S(C(CC)(C)C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C10H14N4S/c1-4-10(2,3)15-9-7-8(12-5-11-7)13-6-14-9/h5-6H,4H2,1-3H3,(H,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=20.8299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -3.96361  SlogP: 2.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924328  Sterimol/B1: 2.45074  Sterimol/B2: 3.42753  Sterimol/B3: 3.70067
  Sterimol/B4: 6.83553  Sterimol/L: 11.8233 
 
 Surface and Volume Properties
  Accessible surface: 426.639  Positive charged surface: 324.747  Negative charged surface: 101.893  Volume: 217
  Hydrophobic surface: 200.63  Hydrophilic surface: 226.009
 
 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


MMs02307310
NCID-ZINC01671308