MMsINC Database Search


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MMsINC code: MMs00680409

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16FN3O/c23-17-13-11-16(12-14-17)21-20(22(27)24-18-7-3-1-4-8-18)15-26(25-21)19-9-5-2-6-10-19/h1-15H,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.238 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -6.19894	SlogP: 4.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0222936	Sterimol/B1: 2.7444	Sterimol/B2: 3.04486	Sterimol/B3: 3.27094
Sterimol/B4: 10.1122	Sterimol/L: 16.9427

Surface and Volume Properties
Accessible surface: 621.646	Positive charged surface: 311.931	Negative charged surface: 309.715	Volume: 338.375
Hydrophobic surface: 568.394	Hydrophilic surface: 53.252

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.