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ASINEX-ZINC00309091

 MMsINC code: MMs00115602
Type: Neutral
Formula: C15H14N4S
SMILES:   s1c2c(nc1Nc1nc(c3CCCc3n1)C)cccc2
InChI:   InChI=1/C15H14N4S/c1-9-10-5-4-7-11(10)17-14(16-9)19-15-18-12-6-2-3-8-13(12)20-15/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=34.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -4.68363  SlogP: 3.62696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120448  Sterimol/B1: 1.969  Sterimol/B2: 2.54689  Sterimol/B3: 2.94073
  Sterimol/B4: 6.54301  Sterimol/L: 16.5334 
 
 Surface and Volume Properties
  Accessible surface: 503.121  Positive charged surface: 324.027  Negative charged surface: 179.094  Volume: 262.375
  Hydrophobic surface: 415.918  Hydrophilic surface: 87.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.