MMsINC Database Search


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MMsINC code: MMs02844757

Type: Ionized
Formula: C₁₄H₁₀F₃N₂O₂-

SMILES:

FC(F)(F)c1cc(Nc2nc(ccc2C(=O)[O-])C)ccc1

InChI:

InChI=1/C14H11F3N2O2/c1-8-5-6-11(13(20)21)12(18-8)19-10-4-2-3-9(7-10)14(15,16)17/h2-7H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.061 kcal/mol

Physical Properties
Molecular Weight: 295.24 g/mol	logS: -3.65811	SlogP: 2.82742	Reactive groups: 0

Topological Properties
Globularity: 0.0113718	Sterimol/B1: 2.32959	Sterimol/B2: 2.58002	Sterimol/B3: 2.5837
Sterimol/B4: 8.18289	Sterimol/L: 13.8632

Surface and Volume Properties
Accessible surface: 481.034	Positive charged surface: 197.901	Negative charged surface: 283.133	Volume: 247.5
Hydrophobic surface: 284.796	Hydrophilic surface: 196.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02844756
PUBCHEM-ZINC02003146