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CHEMBLOCK-ZINC00095663

 MMsINC code: MMs00497162
Type: Neutral
Formula: C14H11N3O5
SMILES:   Oc1cc(O)ccc1C(=O)N\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11N3O5/c18-10-5-6-11(13(19)7-10)14(20)16-15-8-9-3-1-2-4-12(9)17(21)22/h1-8,18-19H,(H,16,20)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.258 g/mol  logS: -3.60448  SlogP: 1.7699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00322099  Sterimol/B1: 2.097  Sterimol/B2: 2.40639  Sterimol/B3: 2.54398
  Sterimol/B4: 6.75485  Sterimol/L: 16.9172 
 
 Surface and Volume Properties
  Accessible surface: 524.383  Positive charged surface: 266.982  Negative charged surface: 257.4  Volume: 256.375
  Hydrophobic surface: 288.106  Hydrophilic surface: 236.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.