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AURORAFEINCHEMIE-ZINC03958019

 MMsINC code: MMs00459323
Type: Neutral
Formula: C6H8N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1[N+](=O)[O-]
InChI:   InChI=1/C6H8N4O4/c1-8-4(7)3(10(13)14)5(11)9(2)6(8)12/h7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: -1.07345  SlogP: -1.0853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337047  Sterimol/B1: 2.28713  Sterimol/B2: 2.38269  Sterimol/B3: 2.51295
  Sterimol/B4: 7.71622  Sterimol/L: 9.46091 
 
 Surface and Volume Properties
  Accessible surface: 344.481  Positive charged surface: 222.453  Negative charged surface: 122.028  Volume: 156.125
  Hydrophobic surface: 144.819  Hydrophilic surface: 199.662
 
 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.