MMsINC Database Search


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MMsINC code: MMs00623777

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C\c2ccccc2[N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.414 kcal/mol

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

Topological Properties
Globularity: 0.0218449	Sterimol/B1: 2.48473	Sterimol/B2: 2.51364	Sterimol/B3: 3.99399
Sterimol/B4: 6.52683	Sterimol/L: 17.3815

Surface and Volume Properties
Accessible surface: 542.615	Positive charged surface: 195.974	Negative charged surface: 346.641	Volume: 275.625
Hydrophobic surface: 317.333	Hydrophilic surface: 225.282

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.