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MMsINC code: MMs00105294

Type: Tautomer
Formula: C₁₈H₁₈FN₃O₃

SMILES:

Fc1ccccc1C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,16,23H,4,8-9H2,1H3/b15-12+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7069 kcal/mol

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

Topological Properties
Globularity: 0.136531	Sterimol/B1: 2.73593	Sterimol/B2: 4.69388	Sterimol/B3: 4.90012
Sterimol/B4: 6.19794	Sterimol/L: 14.787

Surface and Volume Properties
Accessible surface: 541.507	Positive charged surface: 341.592	Negative charged surface: 199.914	Volume: 313
Hydrophobic surface: 403.649	Hydrophilic surface: 137.858

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:

MMs00105291
ASINEX-ZINC00273506