MMsINC Database Search


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MMsINC code: MMs01508977

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₄

SMILES:

Clc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H8ClF3N2O4/c15-8-1-6-12(20(22)23)11(7-8)13(21)19-9-2-4-10(5-3-9)24-14(16,17)18/h1-7H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.492 kcal/mol

Physical Properties
Molecular Weight: 360.675 g/mol	logS: -6.06872	SlogP: 4.819	Reactive groups: 0

Topological Properties
Globularity: 0.0731401	Sterimol/B1: 2.41082	Sterimol/B2: 3.8809	Sterimol/B3: 4.76644
Sterimol/B4: 6.05886	Sterimol/L: 16.5412

Surface and Volume Properties
Accessible surface: 528.451	Positive charged surface: 169.807	Negative charged surface: 358.644	Volume: 266.75
Hydrophobic surface: 312.687	Hydrophilic surface: 215.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.