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NCID-ZINC01566681

 MMsINC code: MMs02227922
Type: Neutral
Formula: C7H8N4O4
SMILES:   O=[N+]([O-])c1ncc(n1C)\C=C(\[N+](=O)[O-])/C
InChI:   InChI=1/C7H8N4O4/c1-5(10(12)13)3-6-4-8-7(9(6)2)11(14)15/h3-4H,1-2H3/b5-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -2.741  SlogP: 1.325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117903  Sterimol/B1: 3.0225  Sterimol/B2: 3.48017  Sterimol/B3: 3.8566
  Sterimol/B4: 4.66651  Sterimol/L: 11.9486 
 
 Surface and Volume Properties
  Accessible surface: 371.941  Positive charged surface: 191.851  Negative charged surface: 180.09  Volume: 171.125
  Hydrophobic surface: 208.675  Hydrophilic surface: 163.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.