MMsINC Database Search


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MMsINC code: MMs00764531

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11F3N2O3/c17-16(18,19)12-3-1-2-11(10-12)4-9-15(22)20-13-5-7-14(8-6-13)21(23)24/h1-10H,(H,20,22)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2049 kcal/mol

Physical Properties
Molecular Weight: 336.269 g/mol	logS: -5.70747	SlogP: 4.577	Reactive groups: 0

Topological Properties
Globularity: 0.0110413	Sterimol/B1: 2.41702	Sterimol/B2: 2.52826	Sterimol/B3: 3.43967
Sterimol/B4: 5.98484	Sterimol/L: 18.9

Surface and Volume Properties
Accessible surface: 542.45	Positive charged surface: 194.434	Negative charged surface: 348.016	Volume: 277.25
Hydrophobic surface: 314.409	Hydrophilic surface: 228.041

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.