MMsINC Database Search


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MMsINC code: MMs00239734

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6955 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.26733	SlogP: 4.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0467104	Sterimol/B1: 3.60058	Sterimol/B2: 3.80001	Sterimol/B3: 4.1732
Sterimol/B4: 5.77218	Sterimol/L: 18.5619

Surface and Volume Properties
Accessible surface: 583.307	Positive charged surface: 340.512	Negative charged surface: 242.795	Volume: 304.25
Hydrophobic surface: 527.343	Hydrophilic surface: 55.964

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.