MMsINC Database Search


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MMsINC code: MMs00522152

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1cc(-n2nc(cc2NC(=O)c2ccccc2C)C)ccc1

InChI:

InChI=1/C18H16FN3O/c1-12-6-3-4-9-16(12)18(23)20-17-10-13(2)21-22(17)15-8-5-7-14(19)11-15/h3-11H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.943 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.90233	SlogP: 3.88054	Reactive groups: 0

Topological Properties
Globularity: 0.0270229	Sterimol/B1: 2.57561	Sterimol/B2: 2.99064	Sterimol/B3: 4.50276
Sterimol/B4: 7.68752	Sterimol/L: 14.1689

Surface and Volume Properties
Accessible surface: 548.912	Positive charged surface: 285.17	Negative charged surface: 263.742	Volume: 292.75
Hydrophobic surface: 518.433	Hydrophilic surface: 30.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.