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NCID-ZINC01735090

 MMsINC code: MMs02357229
Type: Neutral
Formula: C11H12N4O3S
SMILES:   s1ccnc1NC(=O)CN1C=CC(OCC)=NC1=O
InChI:   InChI=1/C11H12N4O3S/c1-2-18-9-3-5-15(11(17)14-9)7-8(16)13-10-12-4-6-19-10/h3-6H,2,7H2,1H3,(H,12,13,16)

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Potential Energy
Epot(MMFF94)=31.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.308 g/mol  logS: -2.43244  SlogP: 1.4659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528687  Sterimol/B1: 3.35028  Sterimol/B2: 3.89874  Sterimol/B3: 3.92959
  Sterimol/B4: 5.31359  Sterimol/L: 17.0262 
 
 Surface and Volume Properties
  Accessible surface: 499.269  Positive charged surface: 310.89  Negative charged surface: 188.379  Volume: 240.375
  Hydrophobic surface: 336.642  Hydrophilic surface: 162.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.