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ASINEX-ZINC02999729

 MMsINC code: MMs00283095
Type: Neutral
Formula: C13H16N4OS
SMILES:   S(CC(=O)Nc1c(cccc1C)CC)c1[nH]ncn1
InChI:   InChI=1/C13H16N4OS/c1-3-10-6-4-5-9(2)12(10)16-11(18)7-19-13-14-8-15-17-13/h4-6,8H,3,7H2,1-2H3,(H,16,18)(H,14,15,17)

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Potential Energy
Epot(MMFF94)=71.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -4.43911  SlogP: 2.40629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068247  Sterimol/B1: 2.4849  Sterimol/B2: 2.87044  Sterimol/B3: 3.95741
  Sterimol/B4: 7.89181  Sterimol/L: 15.681 
 
 Surface and Volume Properties
  Accessible surface: 510.296  Positive charged surface: 318.973  Negative charged surface: 191.323  Volume: 260.875
  Hydrophobic surface: 304.831  Hydrophilic surface: 205.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.