MMsINC Database Search


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

MMsINC code: MMs00340967

Type: Neutral
Formula: C₁₆H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCCNC(=O)c1ncccc1

InChI:

InChI=1/C16H16FN3O2/c17-13-7-5-12(6-8-13)15(21)19-10-3-11-20-16(22)14-4-1-2-9-18-14/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9671 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -2.86301	SlogP: 1.7706	Reactive groups: 0

Topological Properties
Globularity: 0.00497296	Sterimol/B1: 2.37462	Sterimol/B2: 2.37626	Sterimol/B3: 4.15719
Sterimol/B4: 4.42969	Sterimol/L: 19.5037

Surface and Volume Properties
Accessible surface: 567.858	Positive charged surface: 345.72	Negative charged surface: 222.138	Volume: 282.125
Hydrophobic surface: 460.111	Hydrophilic surface: 107.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.