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NCID-ZINC04429290

 MMsINC code: MMs02387318
Type: Neutral
Formula: C10H12N4S
SMILES:   S(C1CCCC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H12N4S/c1-2-4-7(3-1)15-10-8-9(12-5-11-8)13-6-14-10/h5-7H,1-4H2,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=37.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -3.76052  SlogP: 2.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527958  Sterimol/B1: 2.27579  Sterimol/B2: 2.81109  Sterimol/B3: 3.49631
  Sterimol/B4: 5.96013  Sterimol/L: 13.0846 
 
 Surface and Volume Properties
  Accessible surface: 414.452  Positive charged surface: 318.201  Negative charged surface: 96.2513  Volume: 203.125
  Hydrophobic surface: 281.785  Hydrophilic surface: 132.667
 
 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.