MMsINC Database Search


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MMsINC code: MMs03153750

Type: Neutral
Formula: C₁₇H₁₆FN₃

SMILES:

Fc1ccccc1CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16FN3/c1-21-16(13-7-3-2-4-8-13)12-20-17(21)19-11-14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0291 kcal/mol

Physical Properties
Molecular Weight: 281.334 g/mol	logS: -4.73937	SlogP: 4.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0442646	Sterimol/B1: 2.36352	Sterimol/B2: 3.63071	Sterimol/B3: 3.73964
Sterimol/B4: 5.93272	Sterimol/L: 17.3926

Surface and Volume Properties
Accessible surface: 529.88	Positive charged surface: 326.879	Negative charged surface: 203.001	Volume: 277.5
Hydrophobic surface: 491.529	Hydrophilic surface: 38.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.