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MAYBRIDGE-ZINC04335947

 MMsINC code: MMs02168311
Type: Neutral
Formula: C10H8N2O4
SMILES:   O(CC#C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H8N2O4/c1-2-7-16-10(13)11-8-5-3-4-6-9(8)12(14)15/h1,3-6H,7H2,(H,11,13)

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Potential Energy
Epot(MMFF94)=45.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.184 g/mol  logS: -3.37267  SlogP: 1.77651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136096  Sterimol/B1: 2.12791  Sterimol/B2: 3.05726  Sterimol/B3: 4.39813
  Sterimol/B4: 4.90089  Sterimol/L: 14.4719 
 
 Surface and Volume Properties
  Accessible surface: 420.259  Positive charged surface: 182.815  Negative charged surface: 237.443  Volume: 192.125
  Hydrophobic surface: 269.22  Hydrophilic surface: 151.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.