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PUBCHEM-ZINC06604072

 MMsINC code: MMs03817470
Type: Ionized
Formula: C13H11ClFN2O2-
SMILES:   Clc1cc(-n2nc(CC)c(C(=O)[O-])c2C)ccc1F
InChI:   InChI=1/C13H12ClFN2O2/c1-3-11-12(13(18)19)7(2)17(16-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.694 g/mol  logS: -3.62646  SlogP: 1.89909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441997  Sterimol/B1: 2.20437  Sterimol/B2: 3.35674  Sterimol/B3: 3.72809
  Sterimol/B4: 6.76811  Sterimol/L: 13.1846 
 
 Surface and Volume Properties
  Accessible surface: 476.931  Positive charged surface: 220.249  Negative charged surface: 256.681  Volume: 240.75
  Hydrophobic surface: 366.464  Hydrophilic surface: 110.467
 
 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:


MMs03817469
PUBCHEM-ZINC06604072