MMsINC Database Search


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MMsINC code: MMs01259967

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C15H11F3N2O3/c16-15(17,18)11-2-1-3-12(9-11)19-14(21)8-10-4-6-13(7-5-10)20(22)23/h1-7,9H,8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3571 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -5.26312	SlogP: 4.10627	Reactive groups: 0

Topological Properties
Globularity: 0.0709226	Sterimol/B1: 2.99682	Sterimol/B2: 3.24795	Sterimol/B3: 4.30711
Sterimol/B4: 5.64054	Sterimol/L: 15.2715

Surface and Volume Properties
Accessible surface: 524.919	Positive charged surface: 212.096	Negative charged surface: 312.823	Volume: 264.75
Hydrophobic surface: 304.534	Hydrophilic surface: 220.385

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.