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PUBCHEM-ZINC03091311

 MMsINC code: MMs02992174
Type: Neutral
Formula: C14H8ClFN4O3
SMILES:   Clc1cc2c(n(nc2)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChI:   InChI=1/C14H8ClFN4O3/c15-9-1-4-13-8(5-9)7-17-19(13)14(21)18-12-6-10(20(22)23)2-3-11(12)16/h1-7H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.694 g/mol  logS: -5.4335  SlogP: 3.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127047  Sterimol/B1: 2.38595  Sterimol/B2: 2.78459  Sterimol/B3: 4.61414
  Sterimol/B4: 4.86657  Sterimol/L: 16.0828 
 
 Surface and Volume Properties
  Accessible surface: 521.117  Positive charged surface: 206.969  Negative charged surface: 308.195  Volume: 262.375
  Hydrophobic surface: 386.472  Hydrophilic surface: 134.645
 
 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.