MMsINC Database Search


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MMsINC code: MMs01233850

Type: Neutral
Formula: C₁₆H₁₅FN₂O₂

SMILES:

Fc1ccccc1OCC(O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C16H15FN2O2/c17-13-5-1-4-8-16(13)21-10-12(20)9-19-11-18-14-6-2-3-7-15(14)19/h1-8,11-12,20H,9-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1632 kcal/mol

Physical Properties
Molecular Weight: 286.306 g/mol	logS: -3.63575	SlogP: 2.8817	Reactive groups: 0

Topological Properties
Globularity: 0.06107	Sterimol/B1: 3.01132	Sterimol/B2: 3.61722	Sterimol/B3: 3.99853
Sterimol/B4: 5.93664	Sterimol/L: 16.8145

Surface and Volume Properties
Accessible surface: 518.476	Positive charged surface: 304.104	Negative charged surface: 214.373	Volume: 269.25
Hydrophobic surface: 456.18	Hydrophilic surface: 62.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.