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COMGENEX-ZINC06873421

 MMsINC code: MMs01220142
Type: Ionized
Formula: C16H10FN2O2-
SMILES:   Fc1ccc(-n2ncc(C(=O)[O-])c2-c2ccccc2)cc1
InChI:   InChI=1/C16H11FN2O2/c17-12-6-8-13(9-7-12)19-15(11-4-2-1-3-5-11)14(10-18-19)16(20)21/h1-10H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.266 g/mol  logS: -4.4588  SlogP: 2.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120291  Sterimol/B1: 2.47519  Sterimol/B2: 3.46511  Sterimol/B3: 3.67883
  Sterimol/B4: 8.64352  Sterimol/L: 12.048 
 
 Surface and Volume Properties
  Accessible surface: 476.577  Positive charged surface: 235.837  Negative charged surface: 240.74  Volume: 254.75
  Hydrophobic surface: 379.282  Hydrophilic surface: 97.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01220141
COMGENEX-ZINC06873421