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NANOSIN-ZINC04718435

 MMsINC code: MMs02209607
Type: Neutral
Formula: C18H13N3O4
SMILES:   O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChI:   InChI=1/C18H13N3O4/c22-20(23)17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(13-9-16)21(24)25/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -6.54047  SlogP: 4.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162407  Sterimol/B1: 2.56434  Sterimol/B2: 3.62151  Sterimol/B3: 3.62706
  Sterimol/B4: 9.11166  Sterimol/L: 14.4585 
 
 Surface and Volume Properties
  Accessible surface: 545.247  Positive charged surface: 222.867  Negative charged surface: 322.381  Volume: 302.875
  Hydrophobic surface: 382.246  Hydrophilic surface: 163.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.