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NCID-ZINC01567259

 MMsINC code: MMs02228322
Type: Neutral
Formula: C5H5N3O4
SMILES:   OC(=O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C5H5N3O4/c9-4(10)3-7-2-1-6-5(7)8(11)12/h1-2H,3H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.112 g/mol  logS: -1.27092  SlogP: 0.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143532  Sterimol/B1: 2.95553  Sterimol/B2: 3.0185  Sterimol/B3: 3.20069
  Sterimol/B4: 5.81311  Sterimol/L: 9.88287 
 
 Surface and Volume Properties
  Accessible surface: 320.23  Positive charged surface: 167.073  Negative charged surface: 153.157  Volume: 133.125
  Hydrophobic surface: 109.705  Hydrophilic surface: 210.525
 
 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


MMs02228323
NCID-ZINC01567259