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PUBCHEM-ZINC03804209

 MMsINC code: MMs03076787
Type: Neutral
Formula: C9H11N3O2S
SMILES:   S1C(C=CC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H11N3O2S/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h1-4,6,8,13H,5H2,(H2,10,11,14)/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=16.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.272 g/mol  logS: -1.83255  SlogP: 0.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669518  Sterimol/B1: 3.15706  Sterimol/B2: 3.38445  Sterimol/B3: 3.85024
  Sterimol/B4: 4.29375  Sterimol/L: 13.3284 
 
 Surface and Volume Properties
  Accessible surface: 406.4  Positive charged surface: 259.241  Negative charged surface: 147.159  Volume: 195.75
  Hydrophobic surface: 182.215  Hydrophilic surface: 224.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.