MMsINC Database Search


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MMsINC code: MMs02610912

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(nc(NC(C)c2ccccc2)c1)C

InChI:

InChI=1/C19H18FN3/c1-13(15-8-4-3-5-9-15)21-19-12-18(22-14(2)23-19)16-10-6-7-11-17(16)20/h3-13H,1-2H3,(H,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2307 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -5.17302	SlogP: 4.85972	Reactive groups: 0

Topological Properties
Globularity: 0.0535827	Sterimol/B1: 2.06646	Sterimol/B2: 2.85045	Sterimol/B3: 4.37022
Sterimol/B4: 9.60195	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 566.922	Positive charged surface: 322.064	Negative charged surface: 239.99	Volume: 305.875
Hydrophobic surface: 495.561	Hydrophilic surface: 71.361

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.