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ENAMINE-ZINC03378703

 MMsINC code: MMs01405537
Type: Neutral
Formula: C13H19N3OS
SMILES:   s1cc(nc1N)-c1cc(n(C(COC)C)c1C)C
InChI:   InChI=1/C13H19N3OS/c1-8-5-11(12-7-18-13(14)15-12)10(3)16(8)9(2)6-17-4/h5,7,9H,6H2,1-4H3,(H2,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.381 g/mol  logS: -2.40617  SlogP: 3.11354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105996  Sterimol/B1: 2.2316  Sterimol/B2: 3.36894  Sterimol/B3: 4.29717
  Sterimol/B4: 7.91783  Sterimol/L: 14.3163 
 
 Surface and Volume Properties
  Accessible surface: 508.229  Positive charged surface: 334.599  Negative charged surface: 167.946  Volume: 261.375
  Hydrophobic surface: 386.319  Hydrophilic surface: 121.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.