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ENAMINE-ZINC03572606

 MMsINC code: MMs01514504
Type: Neutral
Formula: C13H9ClFN3O4
SMILES:   Clc1ncccc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChI:   InChI=1/C13H9ClFN3O4/c14-13-9(2-1-5-16-13)17-12(19)7-22-11-6-8(15)3-4-10(11)18(20)21/h1-6H,7H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.683 g/mol  logS: -4.30431  SlogP: 2.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110224  Sterimol/B1: 2.10639  Sterimol/B2: 3.39038  Sterimol/B3: 3.86577
  Sterimol/B4: 6.22728  Sterimol/L: 16.2991 
 
 Surface and Volume Properties
  Accessible surface: 509.444  Positive charged surface: 229.801  Negative charged surface: 279.643  Volume: 255.625
  Hydrophobic surface: 377.238  Hydrophilic surface: 132.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.