MMsINC Database Search


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MMsINC code: MMs00104041

Type: Neutral
Formula: C₁₇H₁₆FN₃

SMILES:

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

InChI:

InChI=1/C17H16FN3/c1-11(2)19-17-13-8-4-6-10-15(13)20-16(21-17)12-7-3-5-9-14(12)18/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5628 kcal/mol

Physical Properties
Molecular Weight: 281.334 g/mol	logS: -5.8772	SlogP: 4.2562	Reactive groups: 0

Topological Properties
Globularity: 0.045417	Sterimol/B1: 2.07659	Sterimol/B2: 2.82887	Sterimol/B3: 4.55889
Sterimol/B4: 9.51852	Sterimol/L: 13.2869

Surface and Volume Properties
Accessible surface: 511.535	Positive charged surface: 304.469	Negative charged surface: 196.772	Volume: 276.75
Hydrophobic surface: 434.93	Hydrophilic surface: 76.605

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.