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NCID-ZINC00001094

 MMsINC code: MMs02212667
Type: Neutral
Formula: C8H12N4O3S
SMILES:   S=C(OC)NCCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)

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Potential Energy
Epot(MMFF94)=36.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.275 g/mol  logS: -2.46124  SlogP: 0.88702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735798  Sterimol/B1: 2.11019  Sterimol/B2: 3.11337  Sterimol/B3: 4.09375
  Sterimol/B4: 7.74847  Sterimol/L: 13.7076 
 
 Surface and Volume Properties
  Accessible surface: 443.481  Positive charged surface: 264.625  Negative charged surface: 178.856  Volume: 211.25
  Hydrophobic surface: 259.323  Hydrophilic surface: 184.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.