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COMGENEX-ZINC06771659

 MMsINC code: MMs01204650
Type: Ionized
Formula: C14H14FN2O2-
SMILES:   Fc1cc(-n2nc(CCC)c(C(=O)[O-])c2C)ccc1
InChI:   InChI=1/C14H15FN2O2/c1-3-5-12-13(14(18)19)9(2)17(16-12)11-7-4-6-10(15)8-11/h4,6-8H,3,5H2,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.276 g/mol  logS: -3.40739  SlogP: 1.63579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380072  Sterimol/B1: 2.58992  Sterimol/B2: 3.02036  Sterimol/B3: 3.63413
  Sterimol/B4: 7.07357  Sterimol/L: 14.0222 
 
 Surface and Volume Properties
  Accessible surface: 479.175  Positive charged surface: 262.777  Negative charged surface: 216.398  Volume: 246.125
  Hydrophobic surface: 370.503  Hydrophilic surface: 108.672
 
 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:


MMs01204649
COMGENEX-ZINC06771659