MMsINC Database Search


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MMsINC code: MMs02114875

Type: Neutral
Formula: C₂₁H₁₈FN₃O₄

SMILES:

Fc1ccc(Oc2nccc(OC)c2C(=O)N\C=N\OCc2ccccc2)cc1

InChI:

InChI=1/C21H18FN3O4/c1-27-18-11-12-23-21(29-17-9-7-16(22)8-10-17)19(18)20(26)24-14-25-28-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.436 kcal/mol

Physical Properties
Molecular Weight: 395.39 g/mol	logS: -4.99124	SlogP: 4.1779	Reactive groups: 0

Topological Properties
Globularity: 0.0418599	Sterimol/B1: 2.20084	Sterimol/B2: 3.24818	Sterimol/B3: 4.31251
Sterimol/B4: 11.351	Sterimol/L: 18.6524

Surface and Volume Properties
Accessible surface: 715.945	Positive charged surface: 463.529	Negative charged surface: 252.416	Volume: 365.125
Hydrophobic surface: 617.258	Hydrophilic surface: 98.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.