MMsINC Database Search


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MMsINC code: MMs03782297

Type: Ionized
Formula: C₉H₉F₃N₃O₄-

SMILES:

FC1(F)C([O-])C(OC1N1C=C(F)C(=NC1=O)N)CO

InChI:

InChI=1/C9H9F3N3O4/c10-3-1-15(8(18)14-6(3)13)7-9(11,12)5(17)4(2-16)19-7/h1,4-5,7,16H,2H2,(H2,13,14,18)/q-1/t4-,5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9128 kcal/mol

Physical Properties
Molecular Weight: 280.182 g/mol	logS: -1.43905	SlogP: 0.2705	Reactive groups: 0

Topological Properties
Globularity: 0.109661	Sterimol/B1: 3.08452	Sterimol/B2: 3.16339	Sterimol/B3: 4.09402
Sterimol/B4: 5.08578	Sterimol/L: 12.2299

Surface and Volume Properties
Accessible surface: 416.329	Positive charged surface: 201.02	Negative charged surface: 215.309	Volume: 202.125
Hydrophobic surface: 146.92	Hydrophilic surface: 269.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 3

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:

MMs03782296
PUBCHEM-ZINC06524206