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NCID-ZINC01727585

 MMsINC code: MMs02351120
Type: Neutral
Formula: C17H17N5O3S
SMILES:   s1c(nnc1Nc1ccccc1)CO\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C17H17N5O3S/c1-11-16(24)14(12(9-23)7-18-11)8-19-25-10-15-21-22-17(26-15)20-13-5-3-2-4-6-13/h2-8,23-24H,9-10H2,1H3,(H,20,22)/b19-8+

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Potential Energy
Epot(MMFF94)=100.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -3.24111  SlogP: 3.26652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265435  Sterimol/B1: 2.25723  Sterimol/B2: 3.07608  Sterimol/B3: 4.52093
  Sterimol/B4: 8.36013  Sterimol/L: 20.3724 
 
 Surface and Volume Properties
  Accessible surface: 651.836  Positive charged surface: 412.889  Negative charged surface: 238.947  Volume: 331.5
  Hydrophobic surface: 457.747  Hydrophilic surface: 194.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.