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IBS-ZINC04791110

 MMsINC code: MMs01893764
Type: Neutral
Formula: C9H7N5O2S
SMILES:   S=C(N)\C(=N\Nc1ccc([N+](=O)[O-])cc1)\C#N
InChI:   InChI=1/C9H7N5O2S/c10-5-8(9(11)17)13-12-6-1-3-7(4-2-6)14(15)16/h1-4,12H,(H2,11,17)/b13-8+

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Potential Energy
Epot(MMFF94)=92.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.254 g/mol  logS: -4.03736  SlogP: 1.17238  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.57551e-08  Sterimol/B1: 2.33234  Sterimol/B2: 2.33366  Sterimol/B3: 3.42119
  Sterimol/B4: 5.30943  Sterimol/L: 15.3443 
 
 Surface and Volume Properties
  Accessible surface: 442.588  Positive charged surface: 167.388  Negative charged surface: 275.2  Volume: 204.75
  Hydrophobic surface: 144.311  Hydrophilic surface: 298.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.