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ENAMINE-ZINC05577370

 MMsINC code: MMs01624749
Type: Neutral
Formula: C18H19N4S+
SMILES:   s1cc([n+](CC)c1Nc1ccc(N=Nc2ccccc2)cc1)C
InChI:   InChI=1/C18H18N4S/c1-3-22-14(2)13-23-18(22)19-15-9-11-17(12-10-15)21-20-16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/p+1/b21-20+

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Potential Energy
Epot(MMFF94)=98.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -4.87959  SlogP: 5.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150105  Sterimol/B1: 2.35527  Sterimol/B2: 2.66177  Sterimol/B3: 3.3062
  Sterimol/B4: 6.60849  Sterimol/L: 19.2496 
 
 Surface and Volume Properties
  Accessible surface: 603.794  Positive charged surface: 343.416  Negative charged surface: 260.379  Volume: 318.625
  Hydrophobic surface: 554.154  Hydrophilic surface: 49.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.