MMsINC Database Search


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MMsINC code: MMs00378301

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(cc1)CNc1ncc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H16FN3O/c20-16-9-6-14(7-10-16)12-21-18-11-8-15(13-22-18)19(24)23-17-4-2-1-3-5-17/h1-11,13H,12H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2767 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.26733	SlogP: 4.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0250702	Sterimol/B1: 3.46546	Sterimol/B2: 3.69133	Sterimol/B3: 3.80801
Sterimol/B4: 3.83367	Sterimol/L: 20.7276

Surface and Volume Properties
Accessible surface: 592.063	Positive charged surface: 335.275	Negative charged surface: 256.789	Volume: 305.75
Hydrophobic surface: 503.507	Hydrophilic surface: 88.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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.