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ENAMINE-ZINC03185642

MMsINC code: MMs01299294

Type: Neutral
Formula: C10H16N3S+
SMILES:   s1cc(nc1NC1=[NH+]CCCCC1)C
InChI:   InChI=1/C10H15N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-5.01271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.325 g/mol  logS: -2.07818  SlogP: 0.91652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554875  Sterimol/B1: 2.79255  Sterimol/B2: 3.35013  Sterimol/B3: 3.36741
  Sterimol/B4: 4.62136  Sterimol/L: 13.3483 
 
 Surface and Volume Properties
  Accessible surface: 426.649  Positive charged surface: 304.451  Negative charged surface: 122.198  Volume: 209.375
  Hydrophobic surface: 365.018  Hydrophilic surface: 61.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01299295
ENAMINE-ZINC03185642