MMsINC Database Search


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MMsINC code: MMs01086920

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccccc1C1N(N=C(C1)c1ccccc1)C(=O)C

InChI:

InChI=1/C17H15FN2O/c1-12(21)20-17(14-9-5-6-10-15(14)18)11-16(19-20)13-7-3-2-4-8-13/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)=73.203 kcal/mol

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

Topological Properties
Globularity: 0.117862	Sterimol/B1: 2.07429	Sterimol/B2: 3.48468	Sterimol/B3: 4.46804
Sterimol/B4: 8.04684	Sterimol/L: 14.2799

Surface and Volume Properties
Accessible surface: 514.31	Positive charged surface: 283.936	Negative charged surface: 230.374	Volume: 271.75
Hydrophobic surface: 473.252	Hydrophilic surface: 41.058

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.