MMsINC Database Search


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MMsINC code: MMs01800104

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccccc1C(=O)N\C(=C/c1cccnc1)\C(=O)NCc1occc1

InChI:

InChI=1/C20H16FN3O3/c21-17-8-2-1-7-16(17)19(25)24-18(11-14-5-3-9-22-12-14)20(26)23-13-15-6-4-10-27-15/h1-12H,13H2,(H,23,26)(H,24,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.887 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -4.59916	SlogP: 3.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0833952	Sterimol/B1: 2.85608	Sterimol/B2: 4.54957	Sterimol/B3: 4.62629
Sterimol/B4: 7.19102	Sterimol/L: 15.9895

Surface and Volume Properties
Accessible surface: 614.807	Positive charged surface: 350.467	Negative charged surface: 264.34	Volume: 333.5
Hydrophobic surface: 526.561	Hydrophilic surface: 88.246

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

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Ions/Tautomers related molecules: no related molecules available.