MMsINC Database Search


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MMsINC code: MMs01186315

Type: Ionized
Formula: C₁₉H₁₇FN₃O₃-

SMILES:

Fc1ccccc1C(=O)NC(C)c1nc2cc(ccc2n1CC)C(=O)[O-]

InChI:

InChI=1/C19H18FN3O3/c1-3-23-16-9-8-12(19(25)26)10-15(16)22-17(23)11(2)21-18(24)13-6-4-5-7-14(13)20/h4-11H,3H2,1-2H3,(H,21,24)(H,25,26)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6894 kcal/mol

Physical Properties
Molecular Weight: 354.361 g/mol	logS: -4.62369	SlogP: 2.4117	Reactive groups: 0

Topological Properties
Globularity: 0.0889122	Sterimol/B1: 2.44814	Sterimol/B2: 3.60171	Sterimol/B3: 4.25006
Sterimol/B4: 9.78813	Sterimol/L: 16.3551

Surface and Volume Properties
Accessible surface: 602.498	Positive charged surface: 308.445	Negative charged surface: 294.053	Volume: 326.875
Hydrophobic surface: 424.494	Hydrophilic surface: 178.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01186314
COMGENEX-ZINC06690783