MMsINC Database Search


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MMsINC code: MMs02097669

Type: Neutral
Formula: C₁₅H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C(\N2CCCC2)/C)ccc1

InChI:

InChI=1/C15H17F3N2O/c1-11(20-7-2-3-8-20)9-14(21)19-13-6-4-5-12(10-13)15(16,17)18/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,21)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7026 kcal/mol

Physical Properties
Molecular Weight: 298.308 g/mol	logS: -3.67252	SlogP: 3.955	Reactive groups: 0

Topological Properties
Globularity: 0.0793663	Sterimol/B1: 2.45398	Sterimol/B2: 3.08287	Sterimol/B3: 3.8498
Sterimol/B4: 6.72665	Sterimol/L: 14.1124

Surface and Volume Properties
Accessible surface: 525.08	Positive charged surface: 302.594	Negative charged surface: 222.486	Volume: 267
Hydrophobic surface: 384.054	Hydrophilic surface: 141.026

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.