MMsINC Database Search


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MMsINC code: MMs02652073

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(Nc2cc(nc3c2cccc3OC)C)cc1

InChI:

InChI=1/C17H15FN2O/c1-11-10-15(20-13-8-6-12(18)7-9-13)14-4-3-5-16(21-2)17(14)19-11/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.941 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.25249	SlogP: 4.43452	Reactive groups: 0

Topological Properties
Globularity: 0.0324935	Sterimol/B1: 2.08454	Sterimol/B2: 2.54441	Sterimol/B3: 3.50907
Sterimol/B4: 8.30625	Sterimol/L: 15.9762

Surface and Volume Properties
Accessible surface: 514.093	Positive charged surface: 318.046	Negative charged surface: 190.459	Volume: 269.875
Hydrophobic surface: 479.335	Hydrophilic surface: 34.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.