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IBS-ZINC00507810

 MMsINC code: MMs01742981
Type: Neutral
Formula: C14H12N4OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1N)cccc2
InChI:   InChI=1/C14H12N4OS/c15-10-6-2-1-5-9(10)13(19)17-18-14-16-11-7-3-4-8-12(11)20-14/h1-8H,15H2,(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=80.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -4.05989  SlogP: 2.6354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000448629  Sterimol/B1: 2.12569  Sterimol/B2: 2.29798  Sterimol/B3: 2.55752
  Sterimol/B4: 6.0792  Sterimol/L: 16.8236 
 
 Surface and Volume Properties
  Accessible surface: 512.495  Positive charged surface: 275.931  Negative charged surface: 236.564  Volume: 256.375
  Hydrophobic surface: 364.898  Hydrophilic surface: 147.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.