MMsINC Database Search


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

MMsINC code: MMs01761599

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

Fc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(F)cc1)CCC2

InChI:

InChI=1/C20H17F2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5588 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -4.06474	SlogP: 2.5959	Reactive groups: 0

Topological Properties
Globularity: 0.154961	Sterimol/B1: 3.01998	Sterimol/B2: 3.0778	Sterimol/B3: 5.31741
Sterimol/B4: 7.17881	Sterimol/L: 15.8994

Surface and Volume Properties
Accessible surface: 560.895	Positive charged surface: 310.316	Negative charged surface: 250.578	Volume: 322.25
Hydrophobic surface: 495.867	Hydrophilic surface: 65.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.