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NCID-ZINC05438051

 MMsINC code: MMs02462358
Type: Neutral
Formula: C15H15N3S
SMILES:   S=C(N)c1cc(ccc1)\C=N/Nc1ccc(cc1)C
InChI:   InChI=1/C15H15N3S/c1-11-5-7-14(8-6-11)18-17-10-12-3-2-4-13(9-12)15(16)19/h2-10,18H,1H3,(H2,16,19)/b17-10-

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Potential Energy
Epot(MMFF94)=107.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -4.78634  SlogP: 3.07522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168221  Sterimol/B1: 2.65101  Sterimol/B2: 2.91442  Sterimol/B3: 3.27583
  Sterimol/B4: 5.04286  Sterimol/L: 16.9998 
 
 Surface and Volume Properties
  Accessible surface: 519.557  Positive charged surface: 286.026  Negative charged surface: 233.531  Volume: 265.5
  Hydrophobic surface: 350.492  Hydrophilic surface: 169.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.