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CHEMBRIDGE-ZINC04361782

MMsINC code: MMs00768735

Type: Neutral
Formula: C9H11N3O2S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)N(C)C
InChI:   InChI=1/C9H11N3O2S/c1-11(2)9(15)10-7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3,(H,10,15)

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Potential Energy
Epot(MMFF94)=92.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.272 g/mol  logS: -3.56601  SlogP: 1.8532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380421  Sterimol/B1: 2.48658  Sterimol/B2: 3.06505  Sterimol/B3: 3.2115
  Sterimol/B4: 4.93224  Sterimol/L: 13.6069 
 
 Surface and Volume Properties
  Accessible surface: 418.128  Positive charged surface: 236.117  Negative charged surface: 182.011  Volume: 199
  Hydrophobic surface: 275.904  Hydrophilic surface: 142.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.