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ASINEX-ZINC04243878

 MMsINC code: MMs00321443
Type: Neutral
Formula: C6H7N3O4
SMILES:   OC(=O)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.139 g/mol  logS: -0.97273  SlogP: 0.45072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160581  Sterimol/B1: 2.50099  Sterimol/B2: 2.77861  Sterimol/B3: 3.38262
  Sterimol/B4: 6.7144  Sterimol/L: 9.46731 
 
 Surface and Volume Properties
  Accessible surface: 344.279  Positive charged surface: 182.239  Negative charged surface: 162.04  Volume: 148.75
  Hydrophobic surface: 165.796  Hydrophilic surface: 178.483
 
 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


MMs00321444
ASINEX-ZINC04243878