MMsINC Database Search


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MMsINC code: MMs02614512

Type: Neutral
Formula: C₁₉H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCC=C)c1)-c1ccccc1

InChI:

InChI=1/C19H16FN3/c1-2-12-21-18-13-17(14-8-10-16(20)11-9-14)22-19(23-18)15-6-4-3-5-7-15/h2-11,13H,1,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1946 kcal/mol

Physical Properties
Molecular Weight: 305.356 g/mol	logS: -6.26751	SlogP: 4.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0136099	Sterimol/B1: 2.2663	Sterimol/B2: 2.40711	Sterimol/B3: 3.19288
Sterimol/B4: 11.4852	Sterimol/L: 15.0313

Surface and Volume Properties
Accessible surface: 572.354	Positive charged surface: 297.716	Negative charged surface: 263.741	Volume: 301.875
Hydrophobic surface: 455.958	Hydrophilic surface: 116.396

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.