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PUBCHEM-ZINC03091356

 MMsINC code: MMs02992201
Type: Neutral
Formula: C12H8ClFN4O3
SMILES:   Clc1ccc(nc1)NC(=O)Nc1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C12H8ClFN4O3/c13-7-1-4-11(15-6-7)17-12(19)16-8-2-3-9(14)10(5-8)18(20)21/h1-6H,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.672 g/mol  logS: -4.12467  SlogP: 3.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021937  Sterimol/B1: 2.097  Sterimol/B2: 3.23268  Sterimol/B3: 3.60651
  Sterimol/B4: 4.88661  Sterimol/L: 17.0302 
 
 Surface and Volume Properties
  Accessible surface: 491.677  Positive charged surface: 219.856  Negative charged surface: 271.82  Volume: 242
  Hydrophobic surface: 338.271  Hydrophilic surface: 153.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.