MMsINC Database Search


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MMsINC code: MMs00115247

Type: Neutral
Formula: C₁₆H₁₅FN₂O₂

SMILES:

Fc1ccc(OCC(O)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C16H15FN2O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3088 kcal/mol

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

Topological Properties
Globularity: 0.0587316	Sterimol/B1: 3.03585	Sterimol/B2: 3.63367	Sterimol/B3: 3.76557
Sterimol/B4: 5.94958	Sterimol/L: 17.0906

Surface and Volume Properties
Accessible surface: 519.721	Positive charged surface: 303.252	Negative charged surface: 216.469	Volume: 268.375
Hydrophobic surface: 455.829	Hydrophilic surface: 63.892

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.