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PUBCHEM-ZINC04827935

 MMsINC code: MMs03176336
Type: Neutral
Formula: C15H8ClN3O6
SMILES:   ClC(C#N)=C(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H8ClN3O6/c16-14(9-17)15(24-12-5-1-10(2-6-12)18(20)21)25-13-7-3-11(4-8-13)19(22)23/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.697 g/mol  logS: -6.51291  SlogP: 4.00118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156437  Sterimol/B1: 2.95392  Sterimol/B2: 3.29077  Sterimol/B3: 5.18433
  Sterimol/B4: 7.67651  Sterimol/L: 15.2467 
 
 Surface and Volume Properties
  Accessible surface: 563.523  Positive charged surface: 179.866  Negative charged surface: 383.657  Volume: 287.125
  Hydrophobic surface: 326.028  Hydrophilic surface: 237.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.