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NCID-ZINC01634896

 MMsINC code: MMs02278798
Type: Neutral
Formula: C9H13N3O3S
SMILES:   S1CC(OCC1CO)N1C=CC(=NC1=O)N
InChI:   InChI=1/C9H13N3O3S/c10-7-1-2-12(9(14)11-7)8-5-16-6(3-13)4-15-8/h1-2,6,8,13H,3-5H2,(H2,10,11,14)/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.46937  SlogP: -0.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416915  Sterimol/B1: 2.45642  Sterimol/B2: 2.90079  Sterimol/B3: 3.19414
  Sterimol/B4: 5.29574  Sterimol/L: 14.4809 
 
 Surface and Volume Properties
  Accessible surface: 422.022  Positive charged surface: 288.469  Negative charged surface: 133.553  Volume: 207.5
  Hydrophobic surface: 207.254  Hydrophilic surface: 214.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.