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CHEMBRIDGE-ZINC00556494

 MMsINC code: MMs00632157
Type: Neutral
Formula: C16H16ClN3O4
SMILES:   Clc1cccc(NC(=O)c2oc([N+](=O)[O-])cc2)c1N1CCCCC1
InChI:   InChI=1/C16H16ClN3O4/c17-11-5-4-6-12(15(11)19-9-2-1-3-10-19)18-16(21)13-7-8-14(24-13)20(22)23/h4-8H,1-3,9-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.52 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: 0.0910857  Sterimol/B1: 2.56266  Sterimol/B2: 3.287  Sterimol/B3: 4.1139
  Sterimol/B4: 9.3336  Sterimol/L: 14.3779 
 
 Surface and Volume Properties
  Accessible surface: 565.288  Positive charged surface: 295.952  Negative charged surface: 269.336  Volume: 301
  Hydrophobic surface: 410.358  Hydrophilic surface: 154.93
 
 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.