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NANOSIN-ZINC04427520

 MMsINC code: MMs02207213
Type: Neutral
Formula: C15H15N3O8
SMILES:   O1C(COc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C15H15N3O8/c19-11-5-6-17(15(22)16-11)14-13(21)12(20)10(26-14)7-25-9-3-1-8(2-4-9)18(23)24/h1-6,10,12-14,20-21H,7H2,(H,16,19,22)/t10-,12-,13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.298 g/mol  logS: -2.70914  SlogP: -0.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450416  Sterimol/B1: 3.05321  Sterimol/B2: 3.53425  Sterimol/B3: 3.88484
  Sterimol/B4: 5.87299  Sterimol/L: 17.5146 
 
 Surface and Volume Properties
  Accessible surface: 565.716  Positive charged surface: 302.518  Negative charged surface: 263.198  Volume: 295
  Hydrophobic surface: 279.782  Hydrophilic surface: 285.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.