MMsINC Database Search


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MMsINC code: MMs00065720

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C1N(N=C(C1)c1ccccc1)C(=O)C

InChI:

InChI=1/C17H15FN2O/c1-12(21)20-17(14-7-9-15(18)10-8-14)11-16(19-20)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8797 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.06406	SlogP: 3.6188	Reactive groups: 0

Topological Properties
Globularity: 0.121508	Sterimol/B1: 2.25186	Sterimol/B2: 3.66152	Sterimol/B3: 4.40568
Sterimol/B4: 8.058	Sterimol/L: 14.4887

Surface and Volume Properties
Accessible surface: 515.527	Positive charged surface: 284.806	Negative charged surface: 230.72	Volume: 273.5
Hydrophobic surface: 476.313	Hydrophilic surface: 39.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.