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MAYBRIDGE-ZINC04389998

 MMsINC code: MMs02173840
Type: Neutral
Formula: C14H11N3S
SMILES:   s1c2c(nc1\C=N\Nc1ccccc1)cccc2
InChI:   InChI=1/C14H11N3S/c1-2-6-11(7-3-1)17-15-10-14-16-12-8-4-5-9-13(12)18-14/h1-10,17H/b15-10+

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Potential Energy
Epot(MMFF94)=69.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.329 g/mol  logS: -3.52384  SlogP: 3.7423  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28969e-07  Sterimol/B1: 2.17789  Sterimol/B2: 2.19211  Sterimol/B3: 3.15974
  Sterimol/B4: 5.05071  Sterimol/L: 16.7922 
 
 Surface and Volume Properties
  Accessible surface: 490.858  Positive charged surface: 264.142  Negative charged surface: 226.716  Volume: 243.375
  Hydrophobic surface: 414.207  Hydrophilic surface: 76.651
 
 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.