MMsINC Database Search


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MMsINC code: MMs01235358

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

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

InChI:

InChI=1/C14H8ClF3N2O3/c15-12-6-3-9(7-11(12)14(16,17)18)19-13(21)8-1-4-10(5-2-8)20(22)23/h1-7H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0757 kcal/mol

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

Topological Properties
Globularity: 0.0184966	Sterimol/B1: 2.70574	Sterimol/B2: 2.97154	Sterimol/B3: 3.05316
Sterimol/B4: 5.58281	Sterimol/L: 16.8993

Surface and Volume Properties
Accessible surface: 509.206	Positive charged surface: 154.837	Negative charged surface: 354.369	Volume: 259
Hydrophobic surface: 296.579	Hydrophilic surface: 212.627

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.