MMsINC Database Search


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MMsINC code: MMs01729387

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccccc1Oc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C18H16FN3O/c1-13-11-17(23-16-10-6-5-9-15(16)19)22-18(21-13)20-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3047 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -5.15618	SlogP: 4.59492	Reactive groups: 0

Topological Properties
Globularity: 0.130205	Sterimol/B1: 2.11927	Sterimol/B2: 3.61475	Sterimol/B3: 4.00164
Sterimol/B4: 11.0498	Sterimol/L: 13.9675

Surface and Volume Properties
Accessible surface: 570.707	Positive charged surface: 333.905	Negative charged surface: 236.802	Volume: 296.125
Hydrophobic surface: 522.411	Hydrophilic surface: 48.296

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.