MMsINC Database Search


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MMsINC code: MMs00242540

Type: Neutral
Formula: C₁₉H₁₆F₂N₆

SMILES:

Fc1ccccc1CNc1nc(nc2n(nnc12)Cc1ccccc1F)C

InChI:

InChI=1/C19H16F2N6/c1-12-23-18(22-10-13-6-2-4-8-15(13)20)17-19(24-12)27(26-25-17)11-14-7-3-5-9-16(14)21/h2-9H,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7757 kcal/mol

Physical Properties
Molecular Weight: 366.375 g/mol	logS: -4.9438	SlogP: 4.00112	Reactive groups: 0

Topological Properties
Globularity: 0.0909424	Sterimol/B1: 2.01925	Sterimol/B2: 4.00217	Sterimol/B3: 4.16487
Sterimol/B4: 8.4637	Sterimol/L: 17.2851

Surface and Volume Properties
Accessible surface: 613.348	Positive charged surface: 356.004	Negative charged surface: 257.345	Volume: 330.375
Hydrophobic surface: 509.132	Hydrophilic surface: 104.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.