MMsINC Database Search


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MMsINC code: MMs00927813

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccccc1-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C17H16FN3O/c1-22-11-10-19-16-13-7-3-5-9-15(13)20-17(21-16)12-6-2-4-8-14(12)18/h2-9H,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2697 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -5.36542	SlogP: 3.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0200398	Sterimol/B1: 2.42385	Sterimol/B2: 3.51935	Sterimol/B3: 3.63067
Sterimol/B4: 8.97713	Sterimol/L: 15.2602

Surface and Volume Properties
Accessible surface: 551.144	Positive charged surface: 363.413	Negative charged surface: 176.966	Volume: 284
Hydrophobic surface: 498.352	Hydrophilic surface: 52.792

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.