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ENAMINE-ZINC03426828

 MMsINC code: MMs01435073
Type: Tautomer
Formula: C10H17N3S
SMILES:   s1cc(nc1N)CN1CCC(CC1)C
InChI:   InChI=1/C10H17N3S/c1-8-2-4-13(5-3-8)6-9-7-14-10(11)12-9/h7-8H,2-6H2,1H3,(H2,11,12)

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Potential Energy
Epot(MMFF94)=16.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.333 g/mol  logS: -1.87087  SlogP: 2.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955177  Sterimol/B1: 2.56796  Sterimol/B2: 3.19794  Sterimol/B3: 3.63276
  Sterimol/B4: 5.30717  Sterimol/L: 12.9853 
 
 Surface and Volume Properties
  Accessible surface: 430.787  Positive charged surface: 311.296  Negative charged surface: 119.491  Volume: 209.25
  Hydrophobic surface: 316.796  Hydrophilic surface: 113.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01435072
ENAMINE-ZINC03426828