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PUBCHEM-ZINC03095511

 MMsINC code: MMs02992807
Type: Neutral
Formula: C8H7N5O4S
SMILES:   S=C(N\N=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N
InChI:   InChI=1/C8H7N5O4S/c9-8(18)11-10-4-5-1-2-6(12(14)15)3-7(5)13(16)17/h1-4H,(H3,9,11,18)/b10-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.241 g/mol  logS: -4.15142  SlogP: 0.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0017701  Sterimol/B1: 2.15019  Sterimol/B2: 2.68057  Sterimol/B3: 2.73328
  Sterimol/B4: 6.76318  Sterimol/L: 15.3461 
 
 Surface and Volume Properties
  Accessible surface: 446.251  Positive charged surface: 160.757  Negative charged surface: 285.495  Volume: 204.5
  Hydrophobic surface: 108.366  Hydrophilic surface: 337.885
 
 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.