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NCID-ZINC01612366

 MMsINC code: MMs02262759
Type: Neutral
Formula: C11H12N4OS
SMILES:   Sc1ncnc2n(cnc12)C1CC(C=C1)CO
InChI:   InChI=1/C11H12N4OS/c16-4-7-1-2-8(3-7)15-6-14-9-10(15)12-5-13-11(9)17/h1-2,5-8,16H,3-4H2,(H,12,13,17)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=51.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -3.10556  SlogP: 1.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832646  Sterimol/B1: 2.47771  Sterimol/B2: 2.9722  Sterimol/B3: 4.20006
  Sterimol/B4: 5.84177  Sterimol/L: 14.5543 
 
 Surface and Volume Properties
  Accessible surface: 451.826  Positive charged surface: 308.389  Negative charged surface: 143.437  Volume: 224.375
  Hydrophobic surface: 232.931  Hydrophilic surface: 218.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.