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MMsINC code: MMs00647343

Type: Tautomer
Formula: C₁₆H₁₀ClF₃N₂O₄

SMILES:

Clc1ccc(NC(=O)\C=C(\O)/c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F

InChI:

InChI=1/C16H10ClF3N2O4/c17-13-6-3-10(7-12(13)16(18,19)20)21-15(24)8-14(23)9-1-4-11(5-2-9)22(25)26/h1-8,23H,(H,21,24)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.379 kcal/mol

Physical Properties
Molecular Weight: 386.713 g/mol	logS: -6.11584	SlogP: 5.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0756507	Sterimol/B1: 2.70242	Sterimol/B2: 4.15796	Sterimol/B3: 5.04504
Sterimol/B4: 6.10371	Sterimol/L: 15.0141

Surface and Volume Properties
Accessible surface: 569.252	Positive charged surface: 210.208	Negative charged surface: 359.044	Volume: 295.75
Hydrophobic surface: 323.331	Hydrophilic surface: 245.921

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00647339
CHEMBRIDGE-ZINC00948453