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NCID-ZINC01660740

 MMsINC code: MMs02297986
Type: Neutral
Formula: C18H13N3S
SMILES:   s1c2c(nc1-c1ccc(\N=C\c3[nH]ccc3)cc1)cccc2
InChI:   InChI=1/C18H13N3S/c1-2-6-17-16(5-1)21-18(22-17)13-7-9-14(10-8-13)20-12-15-4-3-11-19-15/h1-12,19H/b20-12+

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Potential Energy
Epot(MMFF94)=55.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -5.27653  SlogP: 5.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896415  Sterimol/B1: 2.47983  Sterimol/B2: 2.80381  Sterimol/B3: 2.90922
  Sterimol/B4: 5.36609  Sterimol/L: 19.5983 
 
 Surface and Volume Properties
  Accessible surface: 563.178  Positive charged surface: 295.715  Negative charged surface: 267.463  Volume: 291.625
  Hydrophobic surface: 461.267  Hydrophilic surface: 101.911
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.