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NCID-ZINC01657396

 MMsINC code: MMs02295530
Type: Neutral
Formula: C10H10N4O2S
SMILES:   S(CC#CCO)c1ncnc2n(cnc12)CO
InChI:   InChI=1/C10H10N4O2S/c15-3-1-2-4-17-10-8-9(11-5-12-10)14(7-16)6-13-8/h5-6,15-16H,3-4,7H2

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Potential Energy
Epot(MMFF94)=29.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.282 g/mol  logS: -2.92727  SlogP: 0.130308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00907191  Sterimol/B1: 2.37528  Sterimol/B2: 2.37599  Sterimol/B3: 2.56341
  Sterimol/B4: 6.41509  Sterimol/L: 17.6297 
 
 Surface and Volume Properties
  Accessible surface: 480.99  Positive charged surface: 342.031  Negative charged surface: 138.959  Volume: 223.875
  Hydrophobic surface: 193.081  Hydrophilic surface: 287.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.