MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01192716

Type: Ionized
Formula: C₁₉H₁₇FN₃O₃-

SMILES:

Fc1ccccc1C(=O)NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]

InChI:

InChI=1/C19H18FN3O3/c1-11(2)23-16-8-7-12(19(25)26)9-15(16)22-17(23)10-21-18(24)13-5-3-4-6-14(13)20/h3-9,11H,10H2,1-2H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.567 kcal/mol

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

Topological Properties
Globularity: 0.130931	Sterimol/B1: 2.4623	Sterimol/B2: 3.76615	Sterimol/B3: 4.72147
Sterimol/B4: 9.20525	Sterimol/L: 16.2211

Surface and Volume Properties
Accessible surface: 582.536	Positive charged surface: 305.062	Negative charged surface: 277.474	Volume: 326.75
Hydrophobic surface: 396.779	Hydrophilic surface: 185.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01192715
COMGENEX-ZINC06722055