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CHEMBRIDGE-ZINC04820793

 MMsINC code: MMs00792969
Type: Neutral
Formula: C18H15ClN4O4
SMILES:   Clc1ccc(cc1)-c1nc(on1)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H15ClN4O4/c19-13-6-4-12(5-7-13)18-21-17(27-22-18)3-1-2-16(24)20-14-8-10-15(11-9-14)23(25)26/h4-11H,1-3H2,(H,20,24)

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Potential Energy
Epot(MMFF94)=100.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.795 g/mol  logS: -6.8234  SlogP: 4.25957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444223  Sterimol/B1: 2.55867  Sterimol/B2: 4.45453  Sterimol/B3: 5.07671
  Sterimol/B4: 5.22548  Sterimol/L: 21.6987 
 
 Surface and Volume Properties
  Accessible surface: 649.418  Positive charged surface: 309.927  Negative charged surface: 339.491  Volume: 330.875
  Hydrophobic surface: 479.935  Hydrophilic surface: 169.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.