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ALFAAESAR-ZINC00225599

 MMsINC code: MMs00020700
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.5877  SlogP: 1.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183094  Sterimol/B1: 2.37429  Sterimol/B2: 2.50538  Sterimol/B3: 3.0515
  Sterimol/B4: 5.64543  Sterimol/L: 10.8896 
 
 Surface and Volume Properties
  Accessible surface: 349.082  Positive charged surface: 165.735  Negative charged surface: 183.347  Volume: 157.125
  Hydrophobic surface: 171.123  Hydrophilic surface: 177.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.