MMsINC Database Search


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MMsINC code: MMs00598704

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H8ClF3N2O3/c15-12-5-4-10(20(22)23)7-11(12)13(21)19-9-3-1-2-8(6-9)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)=100.195 kcal/mol

Physical Properties
Molecular Weight: 344.676 g/mol	logS: -5.93594	SlogP: 4.8308	Reactive groups: 0

Topological Properties
Globularity: 0.0300642	Sterimol/B1: 2.48093	Sterimol/B2: 2.6419	Sterimol/B3: 4.07597
Sterimol/B4: 7.10524	Sterimol/L: 15.1735

Surface and Volume Properties
Accessible surface: 509.493	Positive charged surface: 156.967	Negative charged surface: 352.526	Volume: 261
Hydrophobic surface: 297.575	Hydrophilic surface: 211.918

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.