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IBS-ZINC04794732

 MMsINC code: MMs01894065
Type: Neutral
Formula: C11H10N2O4
SMILES:   O(C(=O)C#CCNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H10N2O4/c1-17-11(14)3-2-8-12-9-4-6-10(7-5-9)13(15)16/h4-7,12H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.211 g/mol  logS: -3.30798  SlogP: 1.18311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00617805  Sterimol/B1: 2.37526  Sterimol/B2: 2.37575  Sterimol/B3: 3.47658
  Sterimol/B4: 3.98275  Sterimol/L: 17.4143 
 
 Surface and Volume Properties
  Accessible surface: 469.186  Positive charged surface: 240.91  Negative charged surface: 228.277  Volume: 213.25
  Hydrophobic surface: 289.473  Hydrophilic surface: 179.713
 
 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.