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CHEMBLOCK-ZINC01977548

 MMsINC code: MMs00529140
Type: Neutral
Formula: C15H9N3O4
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H9N3O4/c16-10-13(12-4-6-14(7-5-12)17(19)20)8-11-2-1-3-15(9-11)18(21)22/h1-9H/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.254 g/mol  logS: -5.59958  SlogP: 3.56718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715277  Sterimol/B1: 2.56815  Sterimol/B2: 3.54802  Sterimol/B3: 4.00618
  Sterimol/B4: 6.5449  Sterimol/L: 16.1284 
 
 Surface and Volume Properties
  Accessible surface: 502.084  Positive charged surface: 185.94  Negative charged surface: 316.144  Volume: 257
  Hydrophobic surface: 288.619  Hydrophilic surface: 213.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.