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SIAL-ZINC03091350

 MMsINC code: MMs03915016
Type: Neutral
Formula: C14H12ClN3O6
SMILES:   Clc1cc(NC(Oc2ncc([N+](=O)[O-])cc2)=O)c(OC)cc1OC
InChI:   InChI=1/C14H12ClN3O6/c1-22-11-6-12(23-2)10(5-9(11)15)17-14(19)24-13-4-3-8(7-16-13)18(20)21/h3-7H,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.718 g/mol  logS: -4.07452  SlogP: 3.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143489  Sterimol/B1: 2.39595  Sterimol/B2: 2.56384  Sterimol/B3: 3.28978
  Sterimol/B4: 8.30226  Sterimol/L: 18.0449 
 
 Surface and Volume Properties
  Accessible surface: 569.011  Positive charged surface: 340  Negative charged surface: 229.011  Volume: 286.875
  Hydrophobic surface: 410.213  Hydrophilic surface: 158.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.