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ASINEX-ZINC04007953

 MMsINC code: MMs00295783
Type: Neutral
Formula: C17H14N4OS
SMILES:   s1cc(nc1Nc1ccc(O)cc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H14N4OS/c1-11-16(21-9-3-2-4-15(21)18-11)14-10-23-17(20-14)19-12-5-7-13(22)8-6-12/h2-10,22H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=79.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -4.02283  SlogP: 4.26172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032296  Sterimol/B1: 2.19129  Sterimol/B2: 2.62732  Sterimol/B3: 4.05419
  Sterimol/B4: 7.66424  Sterimol/L: 17.7118 
 
 Surface and Volume Properties
  Accessible surface: 548.036  Positive charged surface: 301.395  Negative charged surface: 246.641  Volume: 295.75
  Hydrophobic surface: 439.991  Hydrophilic surface: 108.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.