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CHEMBLOCK-ZINC04343391

 MMsINC code: MMs00548025
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1cc(nc1-c1ccc(N)cc1)CN1CCOCC1
InChI:   InChI=1/C14H17N3OS/c15-12-3-1-11(2-4-12)14-16-13(10-19-14)9-17-5-7-18-8-6-17/h1-4,10H,5-9,15H2

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Potential Energy
Epot(MMFF94)=78.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -2.9769  SlogP: 2.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545081  Sterimol/B1: 2.89154  Sterimol/B2: 3.81829  Sterimol/B3: 4.07727
  Sterimol/B4: 5.53689  Sterimol/L: 15.8679 
 
 Surface and Volume Properties
  Accessible surface: 504.88  Positive charged surface: 352.279  Negative charged surface: 152.601  Volume: 263.875
  Hydrophobic surface: 412.682  Hydrophilic surface: 92.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00548026
CHEMBLOCK-ZINC04343391