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CHEMBRIDGE-ZINC02875081

 MMsINC code: MMs00731525
Type: Neutral
Formula: C9H7N5O4S
SMILES:   s1nnc(C)c1C(=O)N\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7N5O4S/c1-5-8(19-13-11-5)9(15)12-10-4-6-2-3-7(18-6)14(16)17/h2-4H,1H3,(H,12,15)/b10-4+

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Potential Energy
Epot(MMFF94)=93.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.252 g/mol  logS: -3.55179  SlogP: 1.11162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00379899  Sterimol/B1: 2.18409  Sterimol/B2: 2.51193  Sterimol/B3: 3.28114
  Sterimol/B4: 6.07839  Sterimol/L: 15.5661 
 
 Surface and Volume Properties
  Accessible surface: 480.844  Positive charged surface: 232.788  Negative charged surface: 248.056  Volume: 221.625
  Hydrophobic surface: 239.719  Hydrophilic surface: 241.125
 
 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.