MMsINC Database Search


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MMsINC code: MMs00826791

Type: Neutral
Formula: C₁₆H₁₂F₃NO

SMILES:

Fc1cc(F)ccc1N\C(=C\C(=O)c1ccc(F)cc1)\C

InChI:

InChI=1/C16H12F3NO/c1-10(20-15-7-6-13(18)9-14(15)19)8-16(21)11-2-4-12(17)5-3-11/h2-9,20H,1H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5437 kcal/mol

Physical Properties
Molecular Weight: 291.272 g/mol	logS: -4.74426	SlogP: 4.3025	Reactive groups: 1

Topological Properties
Globularity: 0.0698486	Sterimol/B1: 2.13757	Sterimol/B2: 2.59223	Sterimol/B3: 4.58925
Sterimol/B4: 6.63995	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 496.581	Positive charged surface: 233.466	Negative charged surface: 263.114	Volume: 258.25
Hydrophobic surface: 464.147	Hydrophilic surface: 32.434

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

MMs00826792
CHEMBRIDGE-ZINC05014142