MMsINC Database Search


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MMsINC code: MMs00996517

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCc2onc(n2)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H16FN3O2/c1-12-3-2-4-13(11-12)18-21-17(24-22-18)10-9-16(23)20-15-7-5-14(19)6-8-15/h2-8,11H,9-10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1079 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.86601	SlogP: 3.75539	Reactive groups: 0

Topological Properties
Globularity: 0.0297543	Sterimol/B1: 2.52068	Sterimol/B2: 3.07327	Sterimol/B3: 3.77436
Sterimol/B4: 5.51514	Sterimol/L: 20.5784

Surface and Volume Properties
Accessible surface: 593.463	Positive charged surface: 333.191	Negative charged surface: 260.272	Volume: 303.25
Hydrophobic surface: 504.792	Hydrophilic surface: 88.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.