MMsINC Database Search


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MMsINC code: MMs02798475

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(Nc2ncc(cc2)C(=O)NCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.778 kcal/mol

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

Topological Properties
Globularity: 0.0465037	Sterimol/B1: 3.13375	Sterimol/B2: 3.60295	Sterimol/B3: 3.76752
Sterimol/B4: 7.91942	Sterimol/L: 16.3762

Surface and Volume Properties
Accessible surface: 586.927	Positive charged surface: 335.861	Negative charged surface: 251.066	Volume: 306.375
Hydrophobic surface: 510.999	Hydrophilic surface: 75.928

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.