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ENAMINE-ZINC00060756

 MMsINC code: MMs01222697
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1ccnc1NC(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C14H17N3OS/c1-3-17(4-2)12-7-5-11(6-8-12)13(18)16-14-15-9-10-19-14/h5-10H,3-4H2,1-2H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=66.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -3.40807  SlogP: 3.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306748  Sterimol/B1: 2.1843  Sterimol/B2: 2.44509  Sterimol/B3: 3.92843
  Sterimol/B4: 6.41809  Sterimol/L: 15.9505 
 
 Surface and Volume Properties
  Accessible surface: 520.88  Positive charged surface: 320.994  Negative charged surface: 199.886  Volume: 268.5
  Hydrophobic surface: 388.422  Hydrophilic surface: 132.458
 
 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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Ions/Tautomers related molecules: no related molecules available.