MMsINC Database Search


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MMsINC code: MMs00664573

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₂O₃

SMILES:

Clc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1C(F)(F)F

InChI:

InChI=1/C15H10ClF3N2O3/c16-12-6-5-10(8-11(12)15(17,18)19)20-14(22)7-9-3-1-2-4-13(9)21(23)24/h1-6,8H,7H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5759 kcal/mol

Physical Properties
Molecular Weight: 358.703 g/mol	logS: -5.99741	SlogP: 4.75967	Reactive groups: 0

Topological Properties
Globularity: 0.0786235	Sterimol/B1: 2.98439	Sterimol/B2: 3.50066	Sterimol/B3: 3.79314
Sterimol/B4: 6.33777	Sterimol/L: 15.5261

Surface and Volume Properties
Accessible surface: 533.001	Positive charged surface: 196.851	Negative charged surface: 336.15	Volume: 277.875
Hydrophobic surface: 341.48	Hydrophilic surface: 191.521

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.