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ACROSORGANICS-ZINC01081082

 MMsINC code: MMs00008475
Type: Neutral
Formula: C5H4N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\O
InChI:   InChI=1/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.097 g/mol  logS: -2.05927  SlogP: 0.9959  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.15296e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09757  Sterimol/B3: 2.51863
  Sterimol/B4: 5.75769  Sterimol/L: 11.4943 
 
 Surface and Volume Properties
  Accessible surface: 320.89  Positive charged surface: 142.773  Negative charged surface: 178.117  Volume: 121.25
  Hydrophobic surface: 107.313  Hydrophilic surface: 213.577
 
 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.