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CHEMBRIDGE-ZINC04810391

MMsINC code: MMs00788963

Type: Neutral
Formula: C18H15ClN4O4
SMILES:   Clc1ccccc1-c1nc(on1)CCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H15ClN4O4/c19-13-7-2-1-6-12(13)18-21-17(27-22-18)11-5-10-16(24)20-14-8-3-4-9-15(14)23(25)26/h1-4,6-9H,5,10-11H2,(H,20,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.007 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: 0.0318746  Sterimol/B1: 2.41021  Sterimol/B2: 3.65316  Sterimol/B3: 5.906
  Sterimol/B4: 5.98729  Sterimol/L: 19.7228 
 
 Surface and Volume Properties
  Accessible surface: 638.529  Positive charged surface: 312.919  Negative charged surface: 325.61  Volume: 331.375
  Hydrophobic surface: 497.115  Hydrophilic surface: 141.414
 
 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.