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IBS-ZINC00163248

 MMsINC code: MMs01731021
Type: Neutral
Formula: C14H8N2O5
SMILES:   o1c(ccc1\C=C(/C#N)\C(O)=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H8N2O5/c15-8-10(14(17)18)7-12-4-5-13(21-12)9-2-1-3-11(6-9)16(19)20/h1-7H,(H,17,18)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.227 g/mol  logS: -5.18404  SlogP: 2.84638  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58433e-07  Sterimol/B1: 2.09759  Sterimol/B2: 2.09803  Sterimol/B3: 3.9651
  Sterimol/B4: 6.27278  Sterimol/L: 14.3463 
 
 Surface and Volume Properties
  Accessible surface: 480.91  Positive charged surface: 210.336  Negative charged surface: 270.574  Volume: 242.625
  Hydrophobic surface: 252.307  Hydrophilic surface: 228.603
 
 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


MMs01731022
IBS-ZINC00163248