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PUBCHEM-ZINC03091355

 MMsINC code: MMs02992200
Type: Neutral
Formula: C12H8ClFN4O3
SMILES:   Clc1ccc(nc1)NC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C12H8ClFN4O3/c13-7-1-4-11(15-6-7)17-12(19)16-10-5-8(18(20)21)2-3-9(10)14/h1-6H,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2452 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: 0.0139938  Sterimol/B1: 2.43139  Sterimol/B2: 2.8188  Sterimol/B3: 4.72459
  Sterimol/B4: 4.72853  Sterimol/L: 15.3574 
 
 Surface and Volume Properties
  Accessible surface: 501.138  Positive charged surface: 220.369  Negative charged surface: 280.769  Volume: 244.5
  Hydrophobic surface: 342.994  Hydrophilic surface: 158.144
 
 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.