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PUBCHEM-ZINC06523534

 MMsINC code: MMs03781655
Type: Neutral
Formula: C7H11N5O2S
SMILES:   s1cc(nc1\N=C(/N(C)C)\N[N+](=O)[O-])C
InChI:   InChI=1/C7H11N5O2S/c1-5-4-15-7(8-5)9-6(11(2)3)10-12(13)14/h4H,1-3H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.264 g/mol  logS: -2.07436  SlogP: 0.78192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108087  Sterimol/B1: 3.5307  Sterimol/B2: 3.59057  Sterimol/B3: 4.25894
  Sterimol/B4: 4.76435  Sterimol/L: 12.2053 
 
 Surface and Volume Properties
  Accessible surface: 418.087  Positive charged surface: 256.755  Negative charged surface: 161.331  Volume: 194.125
  Hydrophobic surface: 271.62  Hydrophilic surface: 146.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.