MMsINC Database Search


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MMsINC code: MMs00627623

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C21H16FN3O/c1-14-6-5-11-25-13-19(24-20(14)25)15-7-4-8-16(12-15)23-21(26)17-9-2-3-10-18(17)22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5184 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -5.29282	SlogP: 4.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0171885	Sterimol/B1: 2.35582	Sterimol/B2: 2.41405	Sterimol/B3: 3.51141
Sterimol/B4: 9.72105	Sterimol/L: 17.8221

Surface and Volume Properties
Accessible surface: 607.459	Positive charged surface: 324.78	Negative charged surface: 282.678	Volume: 326.5
Hydrophobic surface: 550.477	Hydrophilic surface: 56.982

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