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IBS-ZINC06745317

 MMsINC code: MMs01967355
Type: Neutral
Formula: C14H12N4OS
SMILES:   S1c2n(N=C1c1oc3c(c1)cccc3)c(nn2)CCC
InChI:   InChI=1/C14H12N4OS/c1-2-5-12-15-16-14-18(12)17-13(20-14)11-8-9-6-3-4-7-10(9)19-11/h3-4,6-8H,2,5H2,1H3

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Potential Energy
Epot(MMFF94)=67.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -5.72309  SlogP: 3.29237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183379  Sterimol/B1: 2.18327  Sterimol/B2: 2.42394  Sterimol/B3: 3.08718
  Sterimol/B4: 7.34339  Sterimol/L: 16.0852 
 
 Surface and Volume Properties
  Accessible surface: 514.944  Positive charged surface: 280.053  Negative charged surface: 229.137  Volume: 256.25
  Hydrophobic surface: 395.661  Hydrophilic surface: 119.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.