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CHEMBRIDGE-ZINC00452375

 MMsINC code: MMs00619145
Type: Neutral
Formula: C16H16ClN3O4
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCCCC1
InChI:   InChI=1/C16H16ClN3O4/c17-12-10-11(4-5-13(12)19-8-2-1-3-9-19)18-16(21)14-6-7-15(24-14)20(22)23/h4-7,10H,1-3,8-9H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.774 g/mol  logS: -5.62378  SlogP: 4.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390844  Sterimol/B1: 3.22925  Sterimol/B2: 3.62319  Sterimol/B3: 3.89006
  Sterimol/B4: 5.46138  Sterimol/L: 19.0689 
 
 Surface and Volume Properties
  Accessible surface: 581.181  Positive charged surface: 310.695  Negative charged surface: 270.486  Volume: 301.25
  Hydrophobic surface: 416.451  Hydrophilic surface: 164.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.