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FDA-ZINC03831352

 MMsINC code: MMs01727242
Type: Tautomer
Formula: C10H17N3S
SMILES:   s1c2CC(NCCC)CCc2nc1N
InChI:   InChI=1/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=7.86903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.333 g/mol  logS: -1.59956  SlogP: 1.58214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542942  Sterimol/B1: 2.53354  Sterimol/B2: 3.20571  Sterimol/B3: 3.71267
  Sterimol/B4: 5.09058  Sterimol/L: 15.0154 
 
 Surface and Volume Properties
  Accessible surface: 441.176  Positive charged surface: 327.934  Negative charged surface: 113.243  Volume: 208.875
  Hydrophobic surface: 308.557  Hydrophilic surface: 132.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01727241
FDA-ZINC03831352