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NCID-ZINC01685720

 MMsINC code: MMs02318863
Type: Neutral
Formula: C12H16N4O3S
SMILES:   S=C(NCC(C)C)N\N=C\C=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N4O3S/c1-9(2)8-13-12(20)15-14-7-3-4-10-5-6-11(19-10)16(17)18/h3-7,9H,8H2,1-2H3,(H2,13,15,20)/b4-3+,14-7+

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Potential Energy
Epot(MMFF94)=62.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -4.73617  SlogP: 2.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178689  Sterimol/B1: 2.39737  Sterimol/B2: 3.80687  Sterimol/B3: 4.04036
  Sterimol/B4: 7.16943  Sterimol/L: 16.7577 
 
 Surface and Volume Properties
  Accessible surface: 574.811  Positive charged surface: 296.249  Negative charged surface: 278.562  Volume: 272.25
  Hydrophobic surface: 296.405  Hydrophilic surface: 278.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.