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CHEMBRIDGE-ZINC01133254

 MMsINC code: MMs00667791
Type: Neutral
Formula: C22H15N3O4
SMILES:   O(C(=O)c1cn(nc1-c1cc([N+](=O)[O-])ccc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H15N3O4/c26-22(29-19-12-5-2-6-13-19)20-15-24(17-9-3-1-4-10-17)23-21(20)16-8-7-11-18(14-16)25(27)28/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.379 g/mol  logS: -6.83826  SlogP: 4.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594161  Sterimol/B1: 3.343  Sterimol/B2: 3.40908  Sterimol/B3: 3.92589
  Sterimol/B4: 11.1055  Sterimol/L: 16.9346 
 
 Surface and Volume Properties
  Accessible surface: 650.256  Positive charged surface: 294.86  Negative charged surface: 355.396  Volume: 350.25
  Hydrophobic surface: 522.261  Hydrophilic surface: 127.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.