MMsINC Database Search


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MMsINC code: MMs03153962

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.156 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.37742	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0509671	Sterimol/B1: 2.44001	Sterimol/B2: 3.73216	Sterimol/B3: 4.14041
Sterimol/B4: 5.83505	Sterimol/L: 17.66

Surface and Volume Properties
Accessible surface: 542.839	Positive charged surface: 340.096	Negative charged surface: 202.742	Volume: 283.875
Hydrophobic surface: 451.24	Hydrophilic surface: 91.599

Pharmacophoric Properties
Hydrogen bond donors: 2	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.