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CHEMDIV-ZINC03844503

 MMsINC code: MMs00916853
Type: Neutral
Formula: C5H5N3O4
SMILES:   O=C1NC(=[NH+]C([O-])=C1[N+](=O)[O-])C
InChI:   InChI=1/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h1H3,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -1.69957  SlogP: -2.5085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192526  Sterimol/B1: 2.15444  Sterimol/B2: 2.51272  Sterimol/B3: 4.11656
  Sterimol/B4: 4.52177  Sterimol/L: 10.0782 
 
 Surface and Volume Properties
  Accessible surface: 310.669  Positive charged surface: 149.93  Negative charged surface: 160.739  Volume: 131
  Hydrophobic surface: 97.1028  Hydrophilic surface: 213.5662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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.