MMsINC Database Search


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MMsINC code: MMs00169294

Type: Neutral
Formula: C₂₃H₁₈FN₃O₄

SMILES:

Fc1cc(ccc1OC)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C23H18FN3O4/c1-31-18-5-4-16(11-17(18)24)21(28)19-20(15-6-9-25-10-7-15)27(23(30)22(19)29)13-14-3-2-8-26-12-14/h2-12,20,29H,13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.579 kcal/mol

Physical Properties
Molecular Weight: 419.412 g/mol	logS: -3.45958	SlogP: 3.7647	Reactive groups: 1

Topological Properties
Globularity: 0.215205	Sterimol/B1: 4.52205	Sterimol/B2: 5.33294	Sterimol/B3: 6.2094
Sterimol/B4: 7.7482	Sterimol/L: 14.9136

Surface and Volume Properties
Accessible surface: 648.84	Positive charged surface: 431.553	Negative charged surface: 217.287	Volume: 377.75
Hydrophobic surface: 501.35	Hydrophilic surface: 147.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00169297
ASINEX-ZINC00799031