MMsINC Database Search


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MMsINC code: MMs02634954

Type: Neutral
Formula: C₁₉H₁₅FN₂O

SMILES:

Fc1ccc(OCc2cc(C=C(C#N)C#N)c(cc2C)C)cc1

InChI:

InChI=1/C19H15FN2O/c1-13-7-14(2)17(9-16(13)8-15(10-21)11-22)12-23-19-5-3-18(20)4-6-19/h3-9H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2708 kcal/mol

Physical Properties
Molecular Weight: 306.34 g/mol	logS: -5.68969	SlogP: 4.71851	Reactive groups: 0

Topological Properties
Globularity: 0.0232332	Sterimol/B1: 2.24322	Sterimol/B2: 2.81607	Sterimol/B3: 3.536
Sterimol/B4: 10.5186	Sterimol/L: 15.2866

Surface and Volume Properties
Accessible surface: 548.989	Positive charged surface: 284.547	Negative charged surface: 264.443	Volume: 299.5
Hydrophobic surface: 415.85	Hydrophilic surface: 133.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.