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ASINEX-ZINC00828587

 MMsINC code: MMs00184453
Type: Neutral
Formula: C16H9Cl3N4O4
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1O
InChI:   InChI=1/C16H9Cl3N4O4/c17-9-5-11(18)15(12(19)6-9)22-14(24)7-13(21-22)20-16(25)8-2-1-3-10(4-8)23(26)27/h1-7,24H,(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.631 g/mol  logS: -6.76245  SlogP: 4.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024386  Sterimol/B1: 2.5364  Sterimol/B2: 3.64572  Sterimol/B3: 4.35284
  Sterimol/B4: 6.41742  Sterimol/L: 20.1638 
 
 Surface and Volume Properties
  Accessible surface: 618.087  Positive charged surface: 203.992  Negative charged surface: 414.095  Volume: 326.5
  Hydrophobic surface: 432.903  Hydrophilic surface: 185.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.