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PUBCHEM-ZINC05930127

MMsINC code: MMs03448919

Type: Ionized
Formula: C₁₉H₁₉FN₃O₅-

SMILES:

Fc1cc2c3N(C=C(C(=O)[O-])C2=O)C(COc3c1N1CCN(CC1)C(=O)C)C

InChI:

InChI=1/C19H20FN3O5/c1-10-9-28-18-15-12(17(25)13(19(26)27)8-23(10)15)7-14(20)16(18)22-5-3-21(4-6-22)11(2)24/h7-8,10H,3-6,9H2,1-2H3,(H,26,27)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.375 g/mol	logS: -3.27609	SlogP: -0.0884	Reactive groups: 1

Topological Properties
Globularity: 0.0576307	Sterimol/B1: 2.50752	Sterimol/B2: 2.75965	Sterimol/B3: 4.43367
Sterimol/B4: 7.89527	Sterimol/L: 17.9593

Surface and Volume Properties
Accessible surface: 590.911	Positive charged surface: 370.306	Negative charged surface: 220.605	Volume: 339.625
Hydrophobic surface: 389.157	Hydrophilic surface: 201.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03448918
PUBCHEM-ZINC05930127