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PUBCHEM-ZINC06694485

 MMsINC code: MMs03842583
Type: Neutral
Formula: C5H4N6O3
SMILES:   O=C1NC(=Nc2[nH]c([N+](=O)[O-])nc12)N
InChI:   InChI=1/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.126 g/mol  logS: -2.59903  SlogP: -0.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.5947e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0976  Sterimol/B3: 3.74429
  Sterimol/B4: 4.12709  Sterimol/L: 11.7321 
 
 Surface and Volume Properties
  Accessible surface: 339.933  Positive charged surface: 163.286  Negative charged surface: 176.646  Volume: 140.5
  Hydrophobic surface: 27.1429  Hydrophilic surface: 312.7901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.