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ASINEX-ZINC03886395

 MMsINC code: MMs00291927
Type: Neutral
Formula: C9H10N2O5
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(NCCO)cc1
InChI:   InChI=1/C9H10N2O5/c12-4-3-10-7-2-1-6(9(13)14)5-8(7)11(15)16/h1-2,5,10,12H,3-4H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.73843  SlogP: 0.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238321  Sterimol/B1: 2.45896  Sterimol/B2: 2.56159  Sterimol/B3: 2.74865
  Sterimol/B4: 6.5745  Sterimol/L: 13.3651 
 
 Surface and Volume Properties
  Accessible surface: 411.941  Positive charged surface: 234.387  Negative charged surface: 177.553  Volume: 187.875
  Hydrophobic surface: 182.175  Hydrophilic surface: 229.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00291928
ASINEX-ZINC03886395