MMsINC Database Search


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MMsINC code: MMs00180361

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O

SMILES:

Fc1cc(F)ccc1CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C18H17F2N3O/c1-23-17(12-4-3-5-15(8-12)24-2)11-22-18(23)21-10-13-6-7-14(19)9-16(13)20/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0464 kcal/mol

Physical Properties
Molecular Weight: 329.35 g/mol	logS: -5.08473	SlogP: 4.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0366037	Sterimol/B1: 3.41066	Sterimol/B2: 3.52537	Sterimol/B3: 3.90016
Sterimol/B4: 6.00807	Sterimol/L: 17.9468

Surface and Volume Properties
Accessible surface: 577.853	Positive charged surface: 374.539	Negative charged surface: 203.314	Volume: 303.25
Hydrophobic surface: 528.997	Hydrophilic surface: 48.856

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.