MMsINC Database Search


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MMsINC code: MMs02747933

Type: Ionized
Formula: C₁₆H₁₅F₂N₂O₃-

SMILES:

Fc1c2N(C=C(C(=O)[O-])C(=O)c2cc(F)c1N1CCCC1)CC

InChI:

InChI=1/C16H16F2N2O3/c1-2-19-8-10(16(22)23)15(21)9-7-11(17)14(12(18)13(9)19)20-5-3-4-6-20/h7-8H,2-6H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8748 kcal/mol

Physical Properties
Molecular Weight: 321.303 g/mol	logS: -3.70145	SlogP: 1.2214	Reactive groups: 1

Topological Properties
Globularity: 0.0397811	Sterimol/B1: 2.19098	Sterimol/B2: 2.54579	Sterimol/B3: 3.60555
Sterimol/B4: 7.95014	Sterimol/L: 15.3443

Surface and Volume Properties
Accessible surface: 513.264	Positive charged surface: 323.951	Negative charged surface: 189.314	Volume: 278
Hydrophobic surface: 343.054	Hydrophilic surface: 170.21

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

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:

MMs02747932
PUBCHEM-ZINC00978268