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NANOSIN-ZINC00095656

 MMsINC code: MMs02190010
Type: Neutral
Formula: C14H11N3O6
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1cc(O)c(O)cc1
InChI:   InChI=1/C14H11N3O6/c18-11-4-2-10(17(22)23)5-9(11)7-15-16-14(21)8-1-3-12(19)13(20)6-8/h1-7,18-20H,(H,16,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.257 g/mol  logS: -3.24253  SlogP: 1.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025907  Sterimol/B1: 2.18854  Sterimol/B2: 2.20891  Sterimol/B3: 3.37779
  Sterimol/B4: 5.40909  Sterimol/L: 18.2303 
 
 Surface and Volume Properties
  Accessible surface: 534.955  Positive charged surface: 277.218  Negative charged surface: 257.737  Volume: 264.125
  Hydrophobic surface: 252.392  Hydrophilic surface: 282.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.