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MMsINC code: MMs01934773

Type: Tautomer
Formula: C₁₈H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H18FN3O3/c1-12(23)15-16(13-4-2-5-14(19)10-13)22(18(25)17(15)24)8-3-7-21-9-6-20-11-21/h2,4-6,9-11,16,24H,3,7-8H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7653 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -2.89138	SlogP: 2.7588	Reactive groups: 1

Topological Properties
Globularity: 0.132359	Sterimol/B1: 3.35955	Sterimol/B2: 4.46123	Sterimol/B3: 5.06375
Sterimol/B4: 5.69638	Sterimol/L: 15.1064

Surface and Volume Properties
Accessible surface: 553.454	Positive charged surface: 369.55	Negative charged surface: 183.904	Volume: 314.875
Hydrophobic surface: 420.962	Hydrophilic surface: 132.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01934772
IBS-ZINC05248943