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COMGENEX-ZINC06801414

 MMsINC code: MMs01210758
Type: Ionized
Formula: C13H12FN2O2-
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)[O-])c2CC)cc1
InChI:   InChI=1/C13H13FN2O2/c1-3-11-12(13(17)18)8(2)15-16(11)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.249 g/mol  logS: -2.89217  SlogP: 1.24569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922702  Sterimol/B1: 2.31588  Sterimol/B2: 2.5629  Sterimol/B3: 4.29247
  Sterimol/B4: 7.32489  Sterimol/L: 13.2733 
 
 Surface and Volume Properties
  Accessible surface: 449.125  Positive charged surface: 234.756  Negative charged surface: 214.37  Volume: 229.125
  Hydrophobic surface: 337.872  Hydrophilic surface: 111.253
 
 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:


MMs01210757
COMGENEX-ZINC06801414