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MMsINC code: MMs00647339

Type: Neutral
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)=88.3028 kcal/mol

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

Topological Properties
Globularity: 0.0161196	Sterimol/B1: 2.87944	Sterimol/B2: 2.92184	Sterimol/B3: 3.21027
Sterimol/B4: 5.59314	Sterimol/L: 19.1316

Surface and Volume Properties
Accessible surface: 562.782	Positive charged surface: 190.958	Negative charged surface: 371.824	Volume: 294.375
Hydrophobic surface: 321.919	Hydrophilic surface: 240.863

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

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Ions/Tautomers related molecules

MMs00647341 CHEMBRIDGE-ZINC00948453	MMs00647342 CHEMBRIDGE-ZINC00948453	MMs00647340 CHEMBRIDGE-ZINC00948453
MMs00647343 CHEMBRIDGE-ZINC00948453