MMsINC Database Search


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MMsINC code: MMs02982192

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₄

SMILES:

FC(F)(F)c1cc(NC(=O)/C(/NC(=O)C)=C/c2cc([N+](=O)[O-])ccc2)ccc
1

InChI:

InChI=1/C18H14F3N3O4/c1-11(25)22-16(9-12-4-2-7-15(8-12)24(27)28)17(26)23-14-6-3-5-13(10-14)18(19,20)21/h2-10H,1H3,(H,22,25)(H,23,26)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.795 kcal/mol

Physical Properties
Molecular Weight: 393.321 g/mol	logS: -5.95295	SlogP: 4.0408	Reactive groups: 0

Topological Properties
Globularity: 0.17016	Sterimol/B1: 3.08415	Sterimol/B2: 4.06391	Sterimol/B3: 4.91977
Sterimol/B4: 8.78447	Sterimol/L: 14.0528

Surface and Volume Properties
Accessible surface: 582.601	Positive charged surface: 253.355	Negative charged surface: 329.246	Volume: 322.875
Hydrophobic surface: 345.116	Hydrophilic surface: 237.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.