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NANOSIN-ZINC04737605

 MMsINC code: MMs02210035
Type: Neutral
Formula: C14H11N3O5
SMILES:   O(C)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)cc(C=O)c1O
InChI:   InChI=1/C14H11N3O5/c1-22-13-7-11(6-9(8-18)14(13)19)16-15-10-2-4-12(5-3-10)17(20)21/h2-8,19H,1H3/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.258 g/mol  logS: -3.76245  SlogP: 3.5369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00437059  Sterimol/B1: 2.18249  Sterimol/B2: 2.36815  Sterimol/B3: 2.38183
  Sterimol/B4: 8.74343  Sterimol/L: 16.146 
 
 Surface and Volume Properties
  Accessible surface: 524.561  Positive charged surface: 282.812  Negative charged surface: 241.749  Volume: 258.25
  Hydrophobic surface: 330.5  Hydrophilic surface: 194.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.