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PUBCHEM-ZINC05893082

 MMsINC code: MMs03432649
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=CCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C6H7N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -1.00944  SlogP: 0.56502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131813  Sterimol/B1: 2.54978  Sterimol/B2: 3.03216  Sterimol/B3: 3.58164
  Sterimol/B4: 5.53152  Sterimol/L: 9.80466 
 
 Surface and Volume Properties
  Accessible surface: 327.315  Positive charged surface: 179.399  Negative charged surface: 147.917  Volume: 142.25
  Hydrophobic surface: 182.234  Hydrophilic surface: 145.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.