MMsINC Database Search


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MMsINC code: MMs01502704

Type: Neutral
Formula: C₁₄H₈ClF₃N₂O₃

SMILES:

Clc1cc(C(=O)Nc2cc(ccc2)C(F)(F)F)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H8ClF3N2O3/c15-9-4-5-12(20(22)23)11(7-9)13(21)19-10-3-1-2-8(6-10)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)=96.8016 kcal/mol

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

Topological Properties
Globularity: 0.110675	Sterimol/B1: 2.33642	Sterimol/B2: 3.88264	Sterimol/B3: 5.76388
Sterimol/B4: 5.92145	Sterimol/L: 14.9757

Surface and Volume Properties
Accessible surface: 513.21	Positive charged surface: 157.58	Negative charged surface: 355.63	Volume: 259.625
Hydrophobic surface: 312.402	Hydrophilic surface: 200.808

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.