MMsINC Database Search


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MMsINC code: MMs00795652

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₄

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1

InChI:

InChI=1/C15H10ClF3N2O4/c16-10-2-4-11(5-3-10)20-14(22)8-25-13-6-1-9(15(17,18)19)7-12(13)21(23)24/h1-7H,8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.14 kcal/mol

Physical Properties
Molecular Weight: 374.702 g/mol	logS: -6.01276	SlogP: 4.596	Reactive groups: 0

Topological Properties
Globularity: 0.0157089	Sterimol/B1: 2.10401	Sterimol/B2: 3.18274	Sterimol/B3: 4.58424
Sterimol/B4: 4.59368	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 567.213	Positive charged surface: 203.892	Negative charged surface: 363.321	Volume: 285.125
Hydrophobic surface: 346.249	Hydrophilic surface: 220.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.