MMsINC Database Search


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

MMsINC code: MMs02087756

Type: Neutral
Formula: C₁₆H₁₅F₂N₃O₃

SMILES:

Fc1cc(F)ccc1NC(=O)CC(NCc1cccnc1)C(O)=O

InChI:

InChI=1/C16H15F2N3O3/c17-11-3-4-13(12(18)6-11)21-15(22)7-14(16(23)24)20-9-10-2-1-5-19-8-10/h1-6,8,14,20H,7,9H2,(H,21,22)(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5544 kcal/mol

Physical Properties
Molecular Weight: 335.31 g/mol	logS: -2.33139	SlogP: 2.1978	Reactive groups: 0

Topological Properties
Globularity: 0.0897025	Sterimol/B1: 3.12279	Sterimol/B2: 3.58764	Sterimol/B3: 4.49634
Sterimol/B4: 8.74201	Sterimol/L: 14.7384

Surface and Volume Properties
Accessible surface: 566.145	Positive charged surface: 348.546	Negative charged surface: 217.599	Volume: 289.5
Hydrophobic surface: 425.685	Hydrophilic surface: 140.46

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.