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PUBCHEM-ZINC01570598

 MMsINC code: MMs02814839
Type: Neutral
Formula: C5H7N5O3
SMILES:   O=C(NN)c1n(C)c([N+](=O)[O-])nc1
InChI:   InChI=1/C5H7N5O3/c1-9-3(4(11)8-6)2-7-5(9)10(12)13/h2H,6H2,1H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.143 g/mol  logS: -1.66005  SlogP: -0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180442  Sterimol/B1: 2.04222  Sterimol/B2: 2.19816  Sterimol/B3: 2.52286
  Sterimol/B4: 5.58324  Sterimol/L: 11.8495 
 
 Surface and Volume Properties
  Accessible surface: 344.363  Positive charged surface: 205.363  Negative charged surface: 139  Volume: 146.125
  Hydrophobic surface: 103.72  Hydrophilic surface: 240.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.