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ASINEX-ZINC00338449

 MMsINC code: MMs00120661
Type: Neutral
Formula: C18H8N4S
SMILES:   s1nc2c3nc4-c5c6c(-c4nc3ccc2n1)cccc6ccc5
InChI:   InChI=1/C18H8N4S/c1-3-9-4-2-6-11-14(9)10(5-1)15-16(11)20-17-12(19-15)7-8-13-18(17)22-23-21-13/h1-8H

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Potential Energy
Epot(MMFF94)=149.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.356 g/mol  logS: -6.21657  SlogP: 4.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.05494e-06  Sterimol/B1: 2.17113  Sterimol/B2: 2.19887  Sterimol/B3: 2.52657
  Sterimol/B4: 7.23412  Sterimol/L: 14.7453 
 
 Surface and Volume Properties
  Accessible surface: 501.733  Positive charged surface: 274.982  Negative charged surface: 203.505  Volume: 270.75
  Hydrophobic surface: 328.607  Hydrophilic surface: 173.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.