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PUBCHEM-ZINC05605484

 MMsINC code: MMs03322620
Type: Neutral
Formula: C4H3N5O3
SMILES:   O=C1NC(=O)N(O)c2n[nH]nc12
InChI:   InChI=1/C4H3N5O3/c10-3-1-2(7-8-6-1)9(12)4(11)5-3/h12H,(H,5,10,11)(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.1 g/mol  logS: -0.16177  SlogP: -1.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.14871e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09704  Sterimol/B3: 3.94789
  Sterimol/B4: 4.81124  Sterimol/L: 9.62459 
 
 Surface and Volume Properties
  Accessible surface: 291.625  Positive charged surface: 150.209  Negative charged surface: 141.416  Volume: 116.75
  Hydrophobic surface: 1.19445  Hydrophilic surface: 290.43055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.