MMsINC Database Search


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MMsINC code: MMs00596224

Type: Neutral
Formula: C₁₈H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18FN3/c1-3-12(2)20-18-14-9-5-7-11-16(14)21-17(22-18)13-8-4-6-10-15(13)19/h4-12H,3H2,1-2H3,(H,20,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4007 kcal/mol

Physical Properties
Molecular Weight: 295.361 g/mol	logS: -6.07897	SlogP: 4.6463	Reactive groups: 0

Topological Properties
Globularity: 0.0901068	Sterimol/B1: 2.06674	Sterimol/B2: 2.92317	Sterimol/B3: 5.5363
Sterimol/B4: 9.17361	Sterimol/L: 13.4649

Surface and Volume Properties
Accessible surface: 539.352	Positive charged surface: 326.315	Negative charged surface: 202.605	Volume: 292.125
Hydrophobic surface: 467.346	Hydrophilic surface: 72.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.