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ENAMINE-ZINC03305571

 MMsINC code: MMs01360892
Type: Neutral
Formula: C17H9Cl2N3O4
SMILES:   Clc1cc(Cl)cc(C(=O)c2cnc(nc2)-c2ccc([N+](=O)[O-])cc2)c1O
InChI:   InChI=1/C17H9Cl2N3O4/c18-11-5-13(16(24)14(19)6-11)15(23)10-7-20-17(21-8-10)9-1-3-12(4-2-9)22(25)26/h1-8,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.182 g/mol  logS: -6.94307  SlogP: 4.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05676  Sterimol/B1: 2.87116  Sterimol/B2: 4.62731  Sterimol/B3: 4.72398
  Sterimol/B4: 5.91641  Sterimol/L: 17.846 
 
 Surface and Volume Properties
  Accessible surface: 594.037  Positive charged surface: 231.783  Negative charged surface: 356.877  Volume: 310.875
  Hydrophobic surface: 422.397  Hydrophilic surface: 171.64
 
 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.