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NCID-ZINC01713460

 MMsINC code: MMs02339949
Type: Neutral
Formula: C10H15N3OS
SMILES:   S1c2nc(nc(c2CCC1OCC)C)N
InChI:   InChI=1/C10H15N3OS/c1-3-14-8-5-4-7-6(2)12-10(11)13-9(7)15-8/h8H,3-5H2,1-2H3,(H2,11,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.15508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -2.99263  SlogP: 1.76809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400395  Sterimol/B1: 2.99764  Sterimol/B2: 3.1341  Sterimol/B3: 4.51129
  Sterimol/B4: 4.57985  Sterimol/L: 13.3798 
 
 Surface and Volume Properties
  Accessible surface: 437.913  Positive charged surface: 309.426  Negative charged surface: 128.488  Volume: 212.375
  Hydrophobic surface: 261.651  Hydrophilic surface: 176.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.