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NCID-ZINC01741677

 MMsINC code: MMs02359535
Type: Neutral
Formula: C14H8ClF4N3O3
SMILES:   Clc1ccc(cc1NC(=O)Nc1cc([N+](=O)[O-])c(F)cc1)C(F)(F)F
InChI:   InChI=1/C14H8ClF4N3O3/c15-9-3-1-7(14(17,18)19)5-11(9)21-13(23)20-8-2-4-10(16)12(6-8)22(24)25/h1-6H,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.681 g/mol  logS: -6.1281  SlogP: 5.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523326  Sterimol/B1: 3.5026  Sterimol/B2: 3.68728  Sterimol/B3: 4.52966
  Sterimol/B4: 5.58331  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 542.859  Positive charged surface: 178.095  Negative charged surface: 364.764  Volume: 271.625
  Hydrophobic surface: 308.649  Hydrophilic surface: 234.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.