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ENAMINE-ZINC05832274

 MMsINC code: MMs01641980
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S=C(NC)NNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H10N4O2S/c1-9-8(15)11-10-6-4-2-3-5-7(6)12(13)14/h2-5,10H,1H3,(H2,9,11,15)

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Potential Energy
Epot(MMFF94)=68.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -2.95078  SlogP: 1.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108937  Sterimol/B1: 2.34164  Sterimol/B2: 2.56846  Sterimol/B3: 4.66477
  Sterimol/B4: 5.09643  Sterimol/L: 12.8384 
 
 Surface and Volume Properties
  Accessible surface: 414.384  Positive charged surface: 201.278  Negative charged surface: 213.105  Volume: 194.375
  Hydrophobic surface: 238.682  Hydrophilic surface: 175.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.