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IBS-ZINC00096071

 MMsINC code: MMs01729823
Type: Neutral
Formula: C10H8N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C10H8N2O5/c1-2-16-10(13)7(6-11)5-8-3-4-9(17-8)12(14)15/h3-5H,2H2,1H3/b7-5-

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Potential Energy
Epot(MMFF94)=43.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.183 g/mol  logS: -3.83966  SlogP: 1.65788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135997  Sterimol/B1: 2.12053  Sterimol/B2: 4.0171  Sterimol/B3: 4.56109
  Sterimol/B4: 8.12781  Sterimol/L: 10.3938 
 
 Surface and Volume Properties
  Accessible surface: 427.052  Positive charged surface: 197.57  Negative charged surface: 229.482  Volume: 201.25
  Hydrophobic surface: 208.143  Hydrophilic surface: 218.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.