MMsINC Database Search


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MMsINC code: MMs02146431

Type: Neutral
Formula: C₁₇H₁₅FN₂

SMILES:

Fc1cc(Nc2cc(nc3c2cccc3)C)ccc1C

InChI:

InChI=1/C17H15FN2/c1-11-7-8-13(10-15(11)18)20-17-9-12(2)19-16-6-4-3-5-14(16)17/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)=86.2613 kcal/mol

Physical Properties
Molecular Weight: 266.319 g/mol	logS: -4.36258	SlogP: 4.73434	Reactive groups: 0

Topological Properties
Globularity: 0.0371446	Sterimol/B1: 2.79864	Sterimol/B2: 3.1954	Sterimol/B3: 4.66752
Sterimol/B4: 5.57142	Sterimol/L: 15.0696

Surface and Volume Properties
Accessible surface: 497.549	Positive charged surface: 281.778	Negative charged surface: 210.622	Volume: 261.625
Hydrophobic surface: 469.868	Hydrophilic surface: 27.681

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