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NANOSIN-ZINC00252739

 MMsINC code: MMs02191752
Type: Neutral
Formula: C14H11N3O5
SMILES:   Oc1cc(ccc1O)\C=N\NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11N3O5/c18-12-6-5-9(7-13(12)19)8-15-16-14(20)10-3-1-2-4-11(10)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)=107.272 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: 0.0297483  Sterimol/B1: 2.30841  Sterimol/B2: 2.44302  Sterimol/B3: 3.71138
  Sterimol/B4: 6.37782  Sterimol/L: 16.9756 
 
 Surface and Volume Properties
  Accessible surface: 524.875  Positive charged surface: 273.98  Negative charged surface: 250.896  Volume: 258.125
  Hydrophobic surface: 291.681  Hydrophilic surface: 233.194
 
 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.