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PUBCHEM-ZINC02796491

 MMsINC code: MMs02929115
Type: Neutral
Formula: C19H19ClN4O5
SMILES:   Clc1ccccc1OCc1oc(cc1)C(=O)NCCn1nc(C)c([N+](=O)[O-])c1C
InChI:   InChI=1/C19H19ClN4O5/c1-12-18(24(26)27)13(2)23(22-12)10-9-21-19(25)17-8-7-14(29-17)11-28-16-6-4-3-5-15(16)20/h3-8H,9-11H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.837 g/mol  logS: -5.52947  SlogP: 4.19634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059291  Sterimol/B1: 2.56262  Sterimol/B2: 3.03776  Sterimol/B3: 6.07724
  Sterimol/B4: 7.26268  Sterimol/L: 20.8448 
 
 Surface and Volume Properties
  Accessible surface: 715.227  Positive charged surface: 361.882  Negative charged surface: 353.346  Volume: 370.375
  Hydrophobic surface: 552.529  Hydrophilic surface: 162.698
 
 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.