MMsINC Database Search


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MMsINC code: MMs02911612

Type: Neutral
Formula: C₂₁H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C1Oc2c(C3N1NC(=C3)c1cccnc1)cccc2

InChI:

InChI=1/C21H16FN3O/c22-16-9-7-14(8-10-16)21-25-19(17-5-1-2-6-20(17)26-21)12-18(24-25)15-4-3-11-23-13-15/h1-13,19,21,24H/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.122 kcal/mol

Physical Properties
Molecular Weight: 345.377 g/mol	logS: -4.08948	SlogP: 4.4053	Reactive groups: 0

Topological Properties
Globularity: 0.121217	Sterimol/B1: 2.33314	Sterimol/B2: 2.86209	Sterimol/B3: 4.79577
Sterimol/B4: 9.49172	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 567.073	Positive charged surface: 326.367	Negative charged surface: 240.706	Volume: 321.75
Hydrophobic surface: 513.496	Hydrophilic surface: 53.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.