MMsINC Database Search


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MMsINC code: MMs01393100

Type: Neutral
Formula: C₁₆H₁₄F₄N₂O₂

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1C=C(C=CC1=O)C(F)(F)F)C

InChI:

InChI=1/C16H14F4N2O2/c1-10(11-2-5-13(17)6-3-11)21-14(23)9-22-8-12(16(18,19)20)4-7-15(22)24/h2-8,10H,9H2,1H3,(H,21,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3191 kcal/mol

Physical Properties
Molecular Weight: 342.292 g/mol	logS: -4.23959	SlogP: 3.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0775984	Sterimol/B1: 2.01101	Sterimol/B2: 3.04324	Sterimol/B3: 4.61117
Sterimol/B4: 6.66614	Sterimol/L: 16.6038

Surface and Volume Properties
Accessible surface: 557.61	Positive charged surface: 244.591	Negative charged surface: 313.018	Volume: 284.75
Hydrophobic surface: 360.658	Hydrophilic surface: 196.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.