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PUBCHEM-ZINC05594634

 MMsINC code: MMs03317807
Type: Neutral
Formula: C5H7N3O3
SMILES:   OCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C5H7N3O3/c1-4-6-2-5(8(10)11)7(4)3-9/h2,9H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.47985  SlogP: 0.31592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080439  Sterimol/B1: 2.31028  Sterimol/B2: 2.79383  Sterimol/B3: 3.43832
  Sterimol/B4: 5.07666  Sterimol/L: 9.76986 
 
 Surface and Volume Properties
  Accessible surface: 318.924  Positive charged surface: 180.961  Negative charged surface: 137.963  Volume: 131.375
  Hydrophobic surface: 164.968  Hydrophilic surface: 153.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.